7-(aminomethyl)azepan-2-one

• ChemBase ID: 276362
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1C(=O)CCCCC1CN
• Canonical SMILES: NCC1CCCCC(=O)N1
• InChI: InChI=1S/C7H14N2O/c8-5-6-3-1-2-4-7(10)9-6/h6H,1-5,8H2,(H,9,10)
• InChIKey: QFVODXPRXHULBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(aminomethyl)azepan-2-one
• IUPAC Traditional name: 7-(aminomethyl)azepan-2-one
• Synonyms: 7-(aminomethyl)azepan-2-one

Database IDs

• MDL Number: MFCD19382161
• PubChem SID: 164332272
• PubChem CID: 54594156

CALCULATED PROPERTIES

• Log P: -0.42768872
• Molar Refractivity: 39.0799 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.851684
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3734365
• LogD (pH = 7.4): -2.195557

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%