1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol hydrochloride

• ChemBase ID: 130687
• Molecular Formular: C17H24ClNO
• Molecular Mass: 293.83156
• Monoisotopic Mass: 293.15464207
• SMILES: CC1C2Cc3ccc(cc3C1(CCN2CC=C)C)O.Cl
• Canonical SMILES: C=CCN1CCC2(C(C1Cc1c2cc(cc1)O)C)C.Cl
• InChI: InChI=1S/C17H23NO.ClH/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17;/h4-6,11-12,16,19H,1,7-10H2,2-3H3;1H
• InChIKey: ZTGMHFIGNYXMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol hydrochloride
• IUPAC Traditional name: 1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol hydrochloride
• Synonyms: (±)-N-Allylnormetazocine hydrochloride; (2α,6α)-1,2,3,4,5,6-六氢-6,11-二甲基-3-(2-丙烯基)-2,6-亚甲基-3-喷他佐辛-8-醇; (±)-N-丙烯基去甲变肾上腺素 盐酸盐

Database IDs

• CAS Number: 7619-35-4
• MDL Number: MFCD00151708
• PubChem SID: 162224965; 24277953
• PubChem CID: 11957451

CALCULATED PROPERTIES

• Acid pKa: 10.346238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30034623
• LogD (pH = 7.4): 1.6692182
• Log P: 3.3593044
• Molar Refractivity: 79.8438 cm^3
• Polarizability: 30.888481 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Grade: analytical standard, for drug analysis