4-phenylazepane hydrochloride

• ChemBase ID: 144054
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c1ccc(cc1)C1CCCNCC1.Cl
• Canonical SMILES: N1CCCC(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12;/h1-3,5-6,12-13H,4,7-10H2;1H
• InChIKey: AZUFAMJWMHXXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylazepane hydrochloride
• IUPAC Traditional name: 4-phenylazepane hydrochloride
• Synonyms: 4-Phenylazepane hydrochloride; 4-PHENYL-AZEPANE HYDROCHLORIDE

Database IDs

• CAS Number: 73252-01-4
• MDL Number: MFCD06738857
• PubChem SID: 162238271
• PubChem CID: 24200663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7089752
• LogD (pH = 7.4): -0.25982842
• Log P: 2.5228794
• Molar Refractivity: 56.08 cm^3
• Polarizability: 22.15923 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H18ClN

DETAILS

Sigma Aldrich - CBR00931

Other Notes
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Legal Information
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