6-aminoazepan-2-one hydrochloride

• ChemBase ID: 290143
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: O=C1NCC(N)CCC1.Cl
• Canonical SMILES: NC1CCCC(=O)NC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-5-2-1-3-6(9)8-4-5;/h5H,1-4,7H2,(H,8,9);1H
• InChIKey: QUXLWSYWZOMWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminoazepan-2-one hydrochloride
• IUPAC Traditional name: 6-aminoazepan-2-one hydrochloride
• Synonyms: 6-Aminoazepan-2-one hydrochloride

Database IDs

• CAS Number: 1292369-18-6
• MDL Number: MFCD15529629
• PubChem SID: 180675674
• PubChem CID: 69564348

CALCULATED PROPERTIES

• Acid pKa: 14.8885975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8527422
• LogD (pH = 7.4): -2.858527
• Log P: -0.87225735
• Molar Refractivity: 34.4789 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%