InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	1104
Empirical Formula:	C₆H₉NOS
Molecular Weight:	143.2068
Nominal Mass:	143 Da
Average Mass:	143.2068 Da
Monoisotopic Mass:	143.040484 Da

Systematic Name:

2-(4-methylthiazol-5-yl)ethanol

SMILES:

OCCc1scnc1C

InChI:

InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

InChIKey:

BKAWJIRCKVUVED-UHFFFAOYAZ

Std. InChI:

InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

Std. InChIKey:

BKAWJIRCKVUVED-UHFFFAOYSA-N

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Supplemental Information

Links & References

Jenkins et al.. A New Thiamin Salvage Pathway., Nature Chemical Biology, doi: 10.1038/NChemBio.2007.13, published online 8 July 2007.

[DOI: 10.1038/NChemBio.2007.13]

User Data

experimental physchem properties

Boiling Point: 135-137/7mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 135° (7 mm Hg)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 142(287F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.196

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.196-1.210

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5500

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.540-1.556

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: Colourless to pale yellow viscous oily liquid, may darken upon aging; beefy, nutty odour

Visual appearance of the given substance.

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-(4-Methyl-1,3-thiazol-5-yl)ethanol

2-(4-METHYL-THIAZOL-5-YL)-ETHANOL

2-(4-Methylthiazole-5-yl)ethanol

4-Methyl-5-(.beta.-hydroxyethyl)thiazole

4-methyl-5-(2-hydroxyethyl)-thiazole

4-Methyl-5-(2-hydroxyethyl)thiazole

4-Methyl-5-thiazolethanol

5-(beta-Hydroxyethyl)-4-methylthiazole

5-Thiazoleethanol, 4-methyl-

137-00-8 [RN]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 0.04 XLogP: 0.10 ALOGPS: 0.67	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.04	ACD/LogD (pH 7.4):	0.04
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	24.84	ACD/KOC (pH 7.4):	25.07
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	50.36 Å²
Index of Refraction:	1.564	Molar Refractivity:	38.63 cm³
Molar Volume:	118.7 cm³	Polarizability:	15.31 10^-24cm³
Surface Tension:	49.8 dyne/cm	Density:	1.206 g/cm³
Flash Point:	109.7 °C	Enthalpy of Vaporization:	53.95 kJ/mol
Boiling Point:	272.4 °C at 760 mmHg	Vapour Pressure:	0.00297 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00171  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  135 @ 7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9081
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67435 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.548E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9474
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4906
   Biowin6 (MITI Non-Linear Model):   0.5319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4058
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.228 Pa (0.00171 mm Hg)
  Log Koa (Koawin est  ): 9.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  0.00034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000475 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.0265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5366 E-12 cm3/molecule-sec
      Half-Life =     1.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.9
      Log Koc:  1.413 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.492 (BCF = 0.3219)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+006  hours   (1.286E+005 days)
    Half-Life from Model Lake : 3.367E+007  hours   (1.403E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00502         34.1         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 1, 2, 5, 0, 2, 1, 5, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.38
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	TK, thymidine kinase	1kim	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00