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1336-00-1

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Basic Information
CAS No.: 1336-00-1
Name: CALCIUM GLYCEROPHOSPHATE
Molecular Structure:
Molecular Structure of 1336-00-1 (CALCIUM GLYCEROPHOSPHATE)
Formula: C3H8CaO7P-
Molecular Weight: 227.14
Synonyms: Calcium propane-1,2,3-triol phosphate;Calcium glycerol phosphate;β-Glycerophosphate calcium salt;
EINECS: 215-643-4
Boiling Point: 290 °C at 760 mmHg
Flash Point: 160 °C
PSA: 122.69000
LogP: -0.67470
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Specification

The 1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt is an organic compound with the formula C3H8CaO7P-. The IUPAC name of this chemical is Calcium propane-1,2,3-triol phosphate. The CAS registry number 1336-00-1. Besides, its molecular weight is 227.14.

The physical properties of 1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt are: (1)ACD/LogP: -2.32; (2)ACD/LogD (pH 5.5): -2.32; (3)ACD/LogD (pH 7.4): -2.32; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.3; (7)ACD/KOC (pH 7.4): 1.3; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 27.69 Å2; (12)Flash Point: 160 °C; (13)Enthalpy of Vaporization: 61.42 kJ/mol; (14)Boiling Point: 290 °C at 760 mmHg; (15)Vapour Pressure: 0.000232 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]P([O-])([O-])=O.OCC(O)CO
(2)InChI: InChI=1/C3H8O3.Ca.H3O4P/c4-1-3(6)2-5;;1-5(2,3)4/h3-6H,1-2H2;;(H3,1,2,3,4)/q;+2;/p-3
(3)InChIKey: FPGFONSIRVLMCV-DFZHHIFOAV
(4)Std. InChI: InChI=1S/C3H8O3.Ca.H3O4P/c4-1-3(6)2-5;;1-5(2,3)4/h3-6H,1-2H2;;(H3,1,2,3,4)/q;+2;/p-3
(5)Std. InChIKey: FPGFONSIRVLMCV-UHFFFAOYSA-K