(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol hydrobromide

• ChemBase ID: 134256
• Molecular Formular: C16H22BrNO
• Molecular Mass: 324.25598
• Monoisotopic Mass: 323.08847633
• SMILES: c1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.Br
• Canonical SMILES: Oc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@@H](C2)NCC1.Br
• InChI: InChI=1S/C16H21NO.BrH/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12;/h4-5,10,13,15,17-18H,1-3,6-9H2;1H/t13-,15+,16+;/m1./s1
• InChIKey: LJAQABDSIONCIU-KHUAAREISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10S)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol hydrobromide
• IUPAC Traditional name: (1S,9S,10S)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol hydrobromide
• Synonyms: (+)-9α,13α,14α-Morphinan-3-ol; (+)-3-Hydroxymorphinan hydrobromide

Database IDs

• CAS Number: 15676-23-0
• PubChem SID: 162228533
• PubChem CID: 71308782

CALCULATED PROPERTIES

• Acid pKa: 9.889251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26205033
• LogD (pH = 7.4): 0.30359328
• Log P: 2.3568482
• Molar Refractivity: 72.7862 cm^3
• Polarizability: 28.541584 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Description: neurotrophic to dopaminergic neurons