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| CAS No.: | 5913-73-5 |
|---|---|
| Name: | Codeine citrate |
| Molecular Structure: | |
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| Formula: | C24H29NO10 |
| Molecular Weight: | 491.49 |
| Synonyms: | Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5α,6α)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt); |
| EINECS: | 227-636-3 |
| Boiling Point: | 660 °C at 760 mmHg |
| Flash Point: | 352.9 °C |
| PSA: | 174.06000 |
| LogP: | 0.19050 |
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Specification
The Codeine citrate, with the CAS registry number 5913-73-5, is also known as Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5α,6α)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt). Its EINECS number is 227-636-3. This chemical's molecular formula is C24H29NO10 and molecular weight is 491.49.
Physical properties of Codeine citrate are: (1)# of Rule of 5 Violations: 2; (2)#H bond acceptors: 11; (3)#H bond donors: 5; (4)#Freely Rotating Bonds: 8; (5)Polar Surface Area: 174.06 Å2; (6)Flash Point: 352.9 °C; (7)Enthalpy of Vaporization: 102.05 kJ/mol; (8)Boiling Point: 660 °C at 760 mmHg; (9)Vapour Pressure: 2.57E-18 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
(2)Isomeric SMILES: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
(3)InChI: InChI=1S/C18H21NO3.C6H8O7/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11-13,17,20H,7-9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,12+,13-,17-,18-;/m0./s1
(4)InChIKey: ZFOSIHQKVUYFLN-FFHNEAJVSA-N