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

• ChemBase ID: 282393
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N#C[C@H]1[C@@H](N)CCCCC1
• Canonical SMILES: N#C[C@@H]1CCCCC[C@@H]1N
• InChI: InChI=1S/C8H14N2/c9-6-7-4-2-1-3-5-8(7)10/h7-8H,1-5,10H2/t7-,8-/m0/s1
• InChIKey: AVGTVOQLWAIQOG-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977247
• PubChem SID: 180667924
• PubChem CID: 50989539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4613205
• LogD (pH = 7.4): 0.21709621
• Log P: 1.0549811
• Molar Refractivity: 40.5992 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%