2-(cyclopropylamino)benzonitrile

• ChemBase ID: 292157
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: N#Cc1ccccc1NC1CC1
• Canonical SMILES: N#Cc1ccccc1NC1CC1
• InChI: InChI=1S/C10H10N2/c11-7-8-3-1-2-4-10(8)12-9-5-6-9/h1-4,9,12H,5-6H2
• InChIKey: SAEMCVCVAUDVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)benzonitrile
• IUPAC Traditional name: 2-(cyclopropylamino)benzonitrile
• Synonyms: 2-(Cyclopropylamino)benzonitrile

Database IDs

• CAS Number: 675575-45-8
• MDL Number: MFCD11155689
• PubChem SID: 180677688
• PubChem CID: 28601162

CALCULATED PROPERTIES

• Acid pKa: 18.327099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7661175
• LogD (pH = 7.4): 1.7676649
• Log P: 1.7676847
• Molar Refractivity: 49.1846 cm^3
• Polarizability: 18.100601 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%