Codeine phosphate

1、Codeine can be extracted from opium, most codeine is synthesized from morphine through the process of O-methylation. It was first isolated in 1832 in France by Jean-Pierre Robiquet.
2、In late 1973, researchers were tasked with and quickly succeeded in finding a way to synthesize codeine and its derivatives and precursors from scratch from petroleum or coal tar using a process developed at the United States' National Institutes of Health.
3、Numerous codeine salts have been prepared since the drug was discovered.

The Codeine phosphate with CAS registry number of 52-28-8 is also known as Codeine phosphate anhydrous. The systematic name is (5α,6α)-3-Methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol phosphate (salt). It belongs to product categories of Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 200-137-8. In addition, the formula is C₁₈H₂₁NO₃•H₃O₄P and the molecular weight is 397.36. This chemical is a white to off-white solid that soluble in water. What's more, it can be used as weak narcotic analgesic, potent antitussive and controlled substance.

Physical properties about Codeine phosphate are: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.41; (4)ACD/LogD (pH 7.4): 0.27; (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): 12.48; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 30.93Ų; (13)Flash Point: 233.2 °C; (14)Enthalpy of Vaporization: 76.18 kJ/mol; (15)Boiling Point: 462 °C at 760 mmHg; (16)Vapour Pressure: 2.47E-09 mmHg at 25 °C.

Uses of Codeine phosphate: it is used to produce 1-bromo-4,5a-epoxy-3-methoxy-17-methyl-morphin-7-en-6a-ol. The reaction occurs with reagent Br₂ and solvent acetic acid. The yield is about 62%.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=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.OP(=O)(O)O
3. InChI: InChI=1S/C18H21NO3.H3O4P/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;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;(H3,1,2,3,4)/t11-,12+,13-,17-,18-;/m0./s1
4. InChIKey: WUXLCJZUUHIXFY-FFHNEAJVSA-N

The toxicity data is as follows: