1-methylazepan-4-one hydrochloride

• ChemBase ID: 67202
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: N1(CCC(=O)CCC1)C.Cl
• Canonical SMILES: CN1CCCC(=O)CC1.Cl
• InChI: InChI=1S/C7H13NO.ClH/c1-8-5-2-3-7(9)4-6-8;/h2-6H2,1H3;1H
• InChIKey: BHSJZGRGJYULPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazepan-4-one hydrochloride
• IUPAC Traditional name: 1-methylazepan-4-one hydrochloride
• Synonyms: 1-Methylazepan-4-one hydrochloride; 1-METHYLHEXAHYDROAZEPIN-4-ONE HYDROCHLORIDE

Database IDs

• CAS Number: 19869-42-2; 1859-33-2
• MDL Number: MFCD07779465
• PubChem SID: 162032938
• PubChem CID: 10197846

CALCULATED PROPERTIES

• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.210371
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7237232
• LogD (pH = 7.4): -0.017156513
• Log P: 0.461794
• Molar Refractivity: 37.2185 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.057

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%