7-(2-aminoethyl)azepan-2-one

• ChemBase ID: 276368
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1C(=O)CCCCC1CCN
• Canonical SMILES: NCCC1CCCCC(=O)N1
• InChI: InChI=1S/C8H16N2O/c9-6-5-7-3-1-2-4-8(11)10-7/h7H,1-6,9H2,(H,10,11)
• InChIKey: RUQXXUQEDUYQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01210985
• PubChem SID: 164332278
• PubChem CID: 2837717

CALCULATED PROPERTIES

• Acid pKa: 14.957006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3757985
• LogD (pH = 7.4): -2.6452866
• Log P: -0.36772898
• Molar Refractivity: 43.9453 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.079

Product Information

• Purity: 95%