(3S)-3-amino-1-methylazepan-2-one

• ChemBase ID: 801101
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)[C@H](CCCC1)N)C
• Canonical SMILES: N[C@H]1CCCCN(C1=O)C
• InChI: InChI=1S/C7H14N2O/c1-9-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3/t6-/m0/s1
• InChIKey: GSUTYTQBQFQORF-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-1-methylazepan-2-one
• IUPAC Traditional name: (3S)-3-amino-1-methylazepan-2-one
• Synonyms: (S)-3-Amino-1-methyl-azepan-2-one

Database IDs

• CAS Number: 209983-96-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1244528
• LogD (pH = 7.4): -1.5120037
• Log P: -0.44474363
• Molar Refractivity: 39.5063 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%