2-phenylazepane

• ChemBase ID: 176512
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C1CCC(NCC1)c1ccccc1
• Canonical SMILES: C1CCNC(CC1)c1ccccc1
• InChI: InChI=1S/C12H17N/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
• InChIKey: QFRVVKIFIHGQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylazepane
• IUPAC Traditional name: 2-phenylazepane
• Synonyms: Hexahydro-2-phenyl-1H-azepine; 2-Phenyl-hexamethylenimine; 2-Phenylhexahydroazepine; 2-Phenylperhydroazepine; 2-Phenylazepane

Database IDs

• CAS Number: 3466-82-8
• MDL Number: MFCD02663698
• PubChem SID: 164232422
• PubChem CID: 4428838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33460137
• LogD (pH = 7.4): 0.33889577
• Log P: 2.8862965
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - P319450

Can be used in the preparation of pyrrolylphenylsulfonates as dopamine D3 antagonists as well as in the preparation of substituted amidothiophene derivatives for use as 11-β-HSD1 inhibitors.