4-(cyclopropylamino)benzonitrile

• ChemBase ID: 257930
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: N#Cc1ccc(NC2CC2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC1CC1
• InChI: InChI=1S/C10H10N2/c11-7-8-1-3-9(4-2-8)12-10-5-6-10/h1-4,10,12H,5-6H2
• InChIKey: SHZXUUVOVQTNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylamino)benzonitrile
• IUPAC Traditional name: 4-(cyclopropylamino)benzonitrile
• Synonyms: 4-(cyclopropylamino)benzonitrile

Database IDs

• MDL Number: MFCD11135501
• PubChem SID: 164313840
• PubChem CID: 28411077

CALCULATED PROPERTIES

• Acid pKa: 19.954493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7671973
• LogD (pH = 7.4): 1.7676785
• Log P: 1.7676847
• Molar Refractivity: 49.1846 cm^3
• Polarizability: 18.098394 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%