3-amino-1-(azepan-1-yl)propan-1-one hydrochloride

• ChemBase ID: 48799
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(N1CCCCCC1)CCN.Cl
• Canonical SMILES: NCCC(=O)N1CCCCCC1.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c10-6-5-9(12)11-7-3-1-2-4-8-11;/h1-8,10H2;1H
• InChIKey: BMLJSIBXNSJVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(azepan-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(azepan-1-yl)propan-1-one hydrochloride
• Synonyms: 3-Amino-1-(1-azepanyl)-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562049
• PubChem SID: 162053562
• PubChem CID: 53409662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9091704
• LogD (pH = 7.4): -1.6864327
• Log P: 0.024881493
• Molar Refractivity: 49.0614 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false