InChI=1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3

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Search term: GKCBAIGFKIBETG-UHFFFAOYAR
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Inherent Properties, Identifiers and References

ChemSpider ID:	5218
Empirical Formula:	C₁₅H₂₄N₂O₂
Molecular Weight:	264.3633
Nominal Mass:	264 Da
Average Mass:	264.3633 Da
Monoisotopic Mass:	264.183778 Da

Systematic Name:

2-dimethylaminoethyl 4-butylaminobenzoate

SMILES:

O=C(OCCN(C)C)c1ccc(NCCCC)cc1

InChI:

InChI=1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3

InChIKey:

GKCBAIGFKIBETG-UHFFFAOYAR

Std. InChI:

InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3

Std. InChIKey:

GKCBAIGFKIBETG-UHFFFAOYSA-N

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Wikipedia Article(s)

Tetracaine (INN, also known as amethocaine; trade name Pontocaine) is a potent local anesthetic of the ester group. It is mainly used topically in ophthalmology and as an antipruritic, and it has been used in spinal anesthesia. In biomedical research, tetracaine is used to alter the function of calcium release channels (ryanodine receptors) that control the release of calcium from intracellular stores. Tetracaine is an allosteric blocker of channel function. At low concentrations, tetracaine causes an initial inhibition of spontaneous calcium release events, while at high concentrations, tetracaine blocks release completely. Read more... or Edit at Wikipedia...

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Names and Synonyms

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

2-(Dimethylamino)ethyl 4-(butylamino)benzoate

2-(Dimethylamino)ethyl-4-(butylamino)benzolcarboxylat

4-(butylamino)benzoate de 2-(diméthylamino)éthyle

benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester

Tetracaine (USP)

2-(Dimethylamino)ethyl p-(butylamino)benzoate

202-316-6 [EINECS/ELINCS]

2-Dimethylaminoethylester kyseliny p-butylaminobenzoove [Czech]

4-(Butylamino)benzoic acid 2-(dimethylamino)ethyl ester

4-14-00-01172

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Database ID(s)

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ACD/Labs Predicted Properties

ACD/LogP:	3.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.96	ACD/LogD (pH 7.4):	2.61
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	32.17
ACD/KOC (pH 5.5):	4.74	ACD/KOC (pH 7.4):	211.91
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	9	Polar Surface Area:	32.78 Å²
Index of Refraction:	1.537	Molar Refractivity:	79.15 cm³
Molar Volume:	253 cm³	Polarizability:	31.37 10^-24cm³
Surface Tension:	39.7 dyne/cm	Density:	1.044 g/cm³
Flash Point:	189.3 °C	Enthalpy of Vaporization:	63.87 kJ/mol
Boiling Point:	389.4 °C at 760 mmHg	Vapour Pressure:	2.87E-06 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02
    Log Kow (Exper. database match) =  3.51
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  201.4
       log Kow used: 3.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (exp database)
  Log Kaw used:  -8.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.7404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3080
   Biowin6 (MITI Non-Linear Model):   0.1151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1530
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 12.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2548 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  786
      Log Koc:  2.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.249E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.169  years  
  Kb Half-Life at pH 7:      51.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+007  hours   (9.558E+005 days)
    Half-Life from Model Lake : 2.502E+008  hours   (1.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000309        2.37         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.861           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 3, 1, 0, 0, 0, 7, 4, 12, 0, 6, 2, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	AChE, acetylcholinesterase	1eve	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	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
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00