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

• ChemBase ID: 801094
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)[C@H](CCCC1)N)CC
• Canonical SMILES: CCN1CCCC[C@@H](C1=O)N
• InChI: InChI=1S/C8H16N2O/c1-2-10-6-4-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3/t7-/m0/s1
• InChIKey: KBJPENFOWBANKE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206434-45-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7674694
• LogD (pH = 7.4): -1.1549101
• Log P: -0.087935664
• Molar Refractivity: 44.2549 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%