Basic information
- Name:
D-Glucose,6-(dihydrogen phosphate), barium salt (1:1)
- CAS No.:
5996-16-7
- Molecular Structure:
- Formula:
- C6H11BaO9P
- Molecular Weight:
- 395.45
- Synonyms:
- D-Glucose6-phosphate, barium salt (6CI);Glucose, 6-phosphate, Ba salt (7CI);Bariumglucose 6-phosphate;
- EINECS:
- 227-836-0
- Boiling Point:
- 667.8 °C at 760 mmHg
- Flash Point:
- 357.7 °C
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Specification
The D-Glucose,6-(dihydrogen phosphate), barium salt (1:1), with CAS registry number 5996-16-7, has the systematic name of barium 6-O-phosphonato-D-glucose. Besides this, it is also called D-Glucose-6-phosphate barium salt. And the chemical formula of this chemical is C6H11BaO9P. What's more, its EINECS is 227-836-0.
Physical properties of D-Glucose,6-(dihydrogen phosphate), barium salt (1:1): (1)ACD/LogP: -3.24; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.59; (4)ACD/LogD (pH 7.4): -7.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 130.56 Å2; (13)Flash Point: 357.7 °C; (14)Enthalpy of Vaporization: 112.35 kJ/mol; (15)Boiling Point: 667.8 °C at 760 mmHg; (16)Vapour Pressure: 1.1E-20 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ba+2].[O-]P([O-])(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
(2)InChI: InChI=1/C6H13O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);/q;+2/p-2/t3-,4+,5+,6+;/m0./s1
(3)InChIKey: KJWDCDDLVOHIBC-HEIKUCCXBW
(4)Std. InChI: InChI=1S/C6H13O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);/q;+2/p-2/t3-,4+,5+,6+;/m0./s1
(5)Std. InChIKey: KJWDCDDLVOHIBC-BTVCFUMJSA-L