(3S)-azepan-3-amine

• ChemBase ID: 288502
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: N[C@@H]1CNCCCC1
• Canonical SMILES: N[C@H]1CCCCNC1
• InChI: InChI=1S/C6H14N2/c7-6-3-1-2-4-8-5-6/h6,8H,1-5,7H2/t6-/m0/s1
• InChIKey: WJUBYASTGWKFHK-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-azepan-3-amine
• IUPAC Traditional name: (3S)-azepan-3-amine
• Synonyms: (S)-Azepan-3-amine

Database IDs

• CAS Number: 107885-67-6
• MDL Number: MFCD00044964
• PubChem SID: 180674033
• PubChem CID: 7145038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.1311936
• LogD (pH = 7.4): -3.094956
• Log P: -0.07972908
• Molar Refractivity: 34.4554 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%