1,2,3,4,5,6-hexahydro-1-benzazocine hydrochloride

• ChemBase ID: 283253
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: N1c2c(CCCCC1)cccc2.Cl
• Canonical SMILES: C1CCNc2c(CC1)cccc2.Cl
• InChI: InChI=1S/C11H15N.ClH/c1-2-6-10-7-3-4-8-11(10)12-9-5-1;/h3-4,7-8,12H,1-2,5-6,9H2;1H
• InChIKey: YRPMNVSJYGEGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,6-hexahydro-1-benzazocine hydrochloride
• IUPAC Traditional name: 1,2,3,4,5,6-hexahydro-1-benzazocine hydrochloride
• Synonyms: 1,2,3,4,5,6-hexahydro-1-benzazocine hydrochloride

Database IDs

• MDL Number: MFCD20441773
• PubChem SID: 180668784
• PubChem CID: 54595693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7322667
• LogD (pH = 7.4): 2.8184013
• Log P: 2.8196185
• Molar Refractivity: 53.3644 cm^3
• Polarizability: 19.906073 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%