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

• ChemBase ID: 801092
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)[C@H](CCCC1)N)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H](N)CCCCN1Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-12-8-4-5-9-15(13(12)16)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2/t12-/m0/s1
• InChIKey: WUBFFASJCUPUCX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 209983-91-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3996007
• LogD (pH = 7.4): 0.21308628
• Log P: 1.2797295
• Molar Refractivity: 64.1189 cm^3
• Polarizability: 25.227531 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%