(1R,2S)-2-aminocyclohexane-1-carbonitrile

• ChemBase ID: 282392
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#C[C@H]1[C@@H](N)CCCC1
• Canonical SMILES: N#C[C@@H]1CCCC[C@@H]1N
• InChI: InChI=1S/C7H12N2/c8-5-6-3-1-2-4-7(6)9/h6-7H,1-4,9H2/t6-,7-/m0/s1
• InChIKey: RVGOKHBYNZPVGI-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-aminocyclohexane-1-carbonitrile
• IUPAC Traditional name: (1R,2S)-2-aminocyclohexane-1-carbonitrile
• Synonyms: cis-2-aminocyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD17977246
• PubChem SID: 180667923
• PubChem CID: 50989538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9058892
• LogD (pH = 7.4): -0.22747232
• Log P: 0.6104125
• Molar Refractivity: 35.9982 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%