4-aminoazepan-2-one hydrochloride

• ChemBase ID: 293256
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: O=C1NCCCC(N)C1.Cl
• Canonical SMILES: NC1CCCNC(=O)C1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-5-2-1-3-8-6(9)4-5;/h5H,1-4,7H2,(H,8,9);1H
• InChIKey: XEHYYKLMWHSKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminoazepan-2-one hydrochloride
• IUPAC Traditional name: 4-aminoazepan-2-one hydrochloride
• Synonyms: 4-Aminoazepan-2-one hydrochloride

Database IDs

• CAS Number: 948834-78-4
• MDL Number: MFCD15529625
• PubChem SID: 180678787
• PubChem CID: 71607353

CALCULATED PROPERTIES

• Acid pKa: 14.923247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.001753
• LogD (pH = 7.4): -2.9627755
• Log P: -1.0281649
• Molar Refractivity: 34.6329 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+%; 97%