Calcium 1,3-dihydroxy-2-propanyl phosphate

ChemSpider ID: 56554
Molecular Formula: C₃H₇CaO₆P
Average mass: 210.135803 Da
Monoisotopic mass: 209.960617 Da
Systematic name

Calcium 1,3-dihydroxy-2-propanyl phosphate
SMILES and InChIs

SMILES:

[Ca+2].[O-]P([O-])(=O)OC(CO)CO Copied

Std. InChI:

InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2 Copied

Std. InChIKey:

UHHRFSOMMCWGSO-UHFFFAOYSA-L Copied
Cite this record
CSID:56554, http://www.chemspider.com/Chemical-Structure.56554.html (accessed 03:13, Mar 11, 2014) Copied

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

Calcium Glycerophosphate

1,2,3-propanetriol, 2-(dihydrogen phosphate), calcium salt (1:1)

215-643-4 [EINECS]

Calcium 1,3-dihydroxy-2-propanyl phosphate [ACD/IUPAC Name]

Calcium 1,3-dihydroxypropan-2-yl phosphate

1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt

1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt

1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt (1:1)

1336-00-1 [RN]

17181-54-3 [RN]

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

CCRIS 1335 [DBID]

D01488 [DBID]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-2.408	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-5.78	ACD/LogD (pH 7.4):	-6.71
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	6	#H bond donors:	4
#Freely Rotating Bonds:	6	Polar Surface Area:	95.03 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	249.1 °C	Enthalpy of Vaporization:	86.9 kJ/mol
Boiling Point:	488.2 °C at 760 mmHg	Vapour Pressure:	1.4E-11 mmHg at 25°C

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Calcium 1,3-dihydroxy-2-propanyl phosphate

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Std. InChI:

Std. InChIKey:

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Calcium 1,3-dihydroxy-2-propanyl phosphate

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