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| CAS No.: | 52508-35-7 |
|---|---|
| Name: | Dikegulac sodium |
| Molecular Structure: | |
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| Formula: | C12H17NaO7 |
| Molecular Weight: | 296.25 |
| Synonyms: | a-L-xylo-2-Hexulofuranosonic acid,2,3:4,6-bis-O-(1-methylethylidene)-, sodium salt (9CI);ACR 1139A;Atrimmec;Atrinal (growth stimulant);Dikegulac sodium;Dikegulacsodium salt;Ro 7-6145;Sodium 2,3:4,6-di-O-isopropylidene-2-keto-L-gulonate;Sodium 2,3:4,6-di-O-isopropylidene-keto-L-gulonate;Sodium dikegulac;ATRINAL; |
| EINECS: | 257-976-8 |
| Boiling Point: | 375.2 °C at 760 mmHg |
| Flash Point: | 140 °C |
| PSA: | 86.28000 |
| LogP: | -0.86560 |
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- Total:34 Page 1 of 1 1
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Specification
The Dikegulac sodium is an organic compound with the formula C12H17NaO7. The systematic name of this chemical is sodium (3aS,3bR,7aS,8aR)-2,2,5,5-tetramethyltetrahydro-8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxine-8a-carboxylate (non-preferred name). With the CAS registry number 52508-35-7, it is also named as Diacetone-2-ketogulonic Acid Sodium Salt.
Physical properties about Dikegulac sodium are: (1)ACD/LogP: 3.57; (2)ACD/LogD (pH 5.5): 0.13; (3)ACD/LogD (pH 7.4): -0.17; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 83.45 Å2; (12)Flash Point: 140 °C; (13)Enthalpy of Vaporization: 68.37 kJ/mol; (14)Boiling Point: 375.2 °C at 760 mmHg; (15)Vapour Pressure: 1.16E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)[C@@]21OC(O[C@H]1[C@@H]3OC(OC[C@@H]3O2)(C)C)(C)C
(2)InChI: InChI=1/C12H18O7.Na/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/q;+1/p-1/t6-,7+,8-,12+;/m0./s1
(3)InChIKey: DEWVPZYHFVYXMZ-WNRSQUGIBT
(4)Std. InChI: InChI=1S/C12H18O7.Na/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/q;+1/p-1/t6-,7+,8-,12+;/m0./s1
(5)Std. InChIKey: DEWVPZYHFVYXMZ-QCILGFJPSA-M