(3S)-1-azabicyclo[2.2.1]heptan-3-amine

• ChemBase ID: 285060
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N12CC([C@@H](C1)N)CC2
• Canonical SMILES: N[C@@H]1CN2CC1CC2
• InChI: InChI=1S/C6H12N2/c7-6-4-8-2-1-5(6)3-8/h5-6H,1-4,7H2/t5?,6-/m1/s1
• InChIKey: LZEPFDKCZQKGBT-PRJDIBJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-azabicyclo[2.2.1]heptan-3-amine
• IUPAC Traditional name: (3S)-1-azabicyclo[2.2.1]heptan-3-amine
• Synonyms: (3S,4S)-1-azabicyclo[2.2.1]heptan-3-amine

Database IDs

• MDL Number: MFCD19214551
• PubChem SID: 180670591
• PubChem CID: 73994656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.4127855
• LogD (pH = 7.4): -3.4037542
• Log P: -0.6528218
• Molar Refractivity: 33.1893 cm^3
• Polarizability: 13.381781 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%