(1R,9R,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene hydrochloride

• ChemBase ID: 157716
• Molecular Formular: C17H24ClNO
• Molecular Mass: 293.83156
• Monoisotopic Mass: 293.15464207
• SMILES: COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.Cl
• Canonical SMILES: COc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)NCC1.Cl
• InChI: InChI=1S/C17H23NO.ClH/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13;/h5-6,11,14,16,18H,2-4,7-10H2,1H3;1H/t14-,16+,17+;/m0./s1
• InChIKey: IBNAJETZECTKHN-DYWKTHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10R)-4-methoxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2,4,6-triene hydrochloride
• IUPAC Traditional name: 3-methoxymorphinan hydrochloride
• Synonyms: (+)-cis-1,3,4,9,10,10a-Hexahydro-6-methoxy-2H-10,4a-iminoethanophenanthrene; (+)-3-Methoxymorphinan hydrochloride; (±)-顺式-1,3,4,9,10,10a-六氢-6-甲氧基-2H-10,4a-亚氨基乙醇菲; 3-甲氧基吗啡喃 盐酸盐

Database IDs

• CAS Number: 1087-69-0
• PubChem SID: 162251853; 24277991
• PubChem CID: 11565569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11707455
• LogD (pH = 7.4): 0.42981237
• Log P: 3.1107264
• Molar Refractivity: 77.2685 cm^3
• Polarizability: 30.460522 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white powder

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C17H23NO · HCl