azepan-3-ylmethanol hydrochloride

• ChemBase ID: 285417
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: N1CC(CO)CCCC1.Cl
• Canonical SMILES: OCC1CCCCNC1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c9-6-7-3-1-2-4-8-5-7;/h7-9H,1-6H2;1H
• InChIKey: GMTDWCNXSXJFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-3-ylmethanol hydrochloride
• IUPAC Traditional name: azepan-3-ylmethanol hydrochloride
• Synonyms: azepan-3-ylmethanol hydrochloride

Database IDs

• MDL Number: MFCD20731258
• PubChem SID: 180670948
• PubChem CID: 56828163

CALCULATED PROPERTIES

• Acid pKa: 15.431987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1572032
• LogD (pH = 7.4): -2.6394465
• Log P: 0.07190726
• Molar Refractivity: 37.7379 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.026

Product Information

• Purity: 95%