2-phenylazepane hydrochloride

• ChemBase ID: 260249
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: N1C(c2ccccc2)CCCCC1.Cl
• Canonical SMILES: C1CCNC(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12;/h1,3-4,7-8,12-13H,2,5-6,9-10H2;1H
• InChIKey: PYVRWTLUFFWPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylazepane hydrochloride
• IUPAC Traditional name: 2-phenylazepane hydrochloride
• Synonyms: 2-phenylazepane hydrochloride

Database IDs

• MDL Number: MFCD12197152
• PubChem SID: 164316159
• PubChem CID: 45791530

CALCULATED PROPERTIES

• Molar Refractivity: 55.7192 cm^3
• Polarizability: 22.237682 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33460137
• LogD (pH = 7.4): 0.33889577
• Log P: 2.8862965

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%