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| CAS No.: | 71686-01-6 |
|---|---|
| Name: | Calcium 2-oxoglutarate |
| Molecular Structure: | |
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| Formula: | C5H4O5.Ca |
| Molecular Weight: | 184.162 |
| Synonyms: | Calcium 2-oxopentanedioate;pentanedioic acid, 2-oxo-, calcium salt (1:1); |
| EINECS: | 275-843-2 |
| Boiling Point: | 345.6 °C at 760 mmHg |
| Flash Point: | 177 °C |
| Appearance: | White to off Cwhite powder |
| PSA: | 69.67000 |
| LogP: | -0.64930 |
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Specification
The Calcium 2-oxoglutarate with cas registry number of 71686-01-6, has the systematic name of calcium 2-oxopentanedioate. And its IUPAC name is also calcium 2-oxopentanedioate. Besides this, it is also named pentanedioic acid, 2-oxo-, calcium salt (1:1).
Physical properties about this chemical are: (1)ACD/LogP: -1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.33; (4)ACD/LogD (pH 7.4): -6.17; (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: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 91.67 Å2; (13)Enthalpy of Vaporization: 64.8 kJ/mol; (14)Vapour Pressure: 1.08E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=C([O-])C(=O)CCC([O-])=O;
(2)InChI: InChI=1/C5H6O5.Ca/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);/q;+2/p-2;
(3)InChIKey: LADYPAWUSNPKJF-NUQVWONBAW;
(4)Std. InChI: InChI=1S/C5H6O5.Ca/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);/q;+2/p-2;
(5)Std. InChIKey: LADYPAWUSNPKJF-UHFFFAOYSA-L