1-benzylazepane-4-carbaldehyde

• ChemBase ID: 117680
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(Cc2ccccc2)CCC(C=O)CCC1
• Canonical SMILES: O=CC1CCCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c16-12-14-7-4-9-15(10-8-14)11-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2
• InChIKey: ZXLSORCCVKGQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylazepane-4-carbaldehyde
• IUPAC Traditional name: 1-benzylazepane-4-carbaldehyde
• Synonyms: 1-benzylazepane-4-carbaldehyde hydrochloride

Database IDs

• MDL Number: MFCD16653267
• PubChem SID: 162089773
• PubChem CID: 45496671

CALCULATED PROPERTIES

• Acid pKa: 15.549024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.93867713
• LogD (pH = 7.4): 0.6437725
• Log P: 2.2737057
• Molar Refractivity: 66.6582 cm^3
• Polarizability: 25.950314 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.629

Product Information

• Purity: 95+%
• Salt Data: HCl