3-methyl-3-azabicyclo[3.1.0]hexan-6-amine

• ChemBase ID: 285040
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: C12C(C1N)CN(C2)C
• Canonical SMILES: NC1C2C1CN(C2)C
• InChI: InChI=1S/C6H12N2/c1-8-2-4-5(3-8)6(4)7/h4-6H,2-3,7H2,1H3
• InChIKey: YSRSYYHGSQMAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-azabicyclo[3.1.0]hexan-6-amine
• IUPAC Traditional name: 3-methyl-3-azabicyclo[3.1.0]hexan-6-amine
• Synonyms: 3-methyl-3-azabicyclo[3.1.0]hexan-6-amine

Database IDs

• MDL Number: MFCD18073056
• PubChem SID: 180670571
• PubChem CID: 17975257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.0408974
• LogD (pH = 7.4): -3.9233274
• Log P: -0.99286884
• Molar Refractivity: 33.1985 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): -0.058

Product Information

• Purity: 95%