4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol hydrochloride

• ChemBase ID: 103939
• Molecular Formular: C18H20ClNO2
• Molecular Mass: 317.8099
• Monoisotopic Mass: 317.11825657
• SMILES: Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O
• Canonical SMILES: COc1ccc2c(c1O)c1cccc3c1C(C2)N(C)CC3.Cl
• InChI: InChI=1S/C18H19NO2.ClH/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13;/h3-7,14,20H,8-10H2,1-2H3;1H
• InChIKey: NIWCFXFECXNXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol hydrochloride
• IUPAC Traditional name: apocodeine hydrochloride
• Synonyms: R(-)-10-methoxy-11-hydroxyaporphine; R(-)-APOCODEINE

Database IDs

• CAS Number: 641-36-1
• PubChem SID: 162090891
• PubChem CID: 23615947

CALCULATED PROPERTIES

• Acid pKa: 9.735198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95085394
• LogD (pH = 7.4): 2.6807487
• Log P: 3.1331258
• Molar Refractivity: 84.4704 cm^3
• Polarizability: 33.55967 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: CE1045000

DETAILS

MP Biomedicals - 02153635

Hydrochloride
Dopamine receptor agonist.
Off-white, photosensitive solid; mp 260-264°C.
Store tightly sealed at 4 °C, away from light.
Soluble in water; soluble in alcohol.