2-amino-1-(azepan-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 48714
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: N1(C(=O)CN)CCCCCC1.Cl
• Canonical SMILES: NCC(=O)N1CCCCCC1.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c9-7-8(11)10-5-3-1-2-4-6-10;/h1-7,9H2;1H
• InChIKey: AUPACLVOBOPPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(azepan-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(azepan-1-yl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(1-azepanyl)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13561981
• PubChem SID: 162053477
• PubChem CID: 53408981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7000594
• LogD (pH = 7.4): -1.0159764
• Log P: -0.21213125
• Molar Refractivity: 44.362 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false