4-chloro-2-[(pyridin-2-ylmethyl)amino]benzonitrile

• ChemBase ID: 270313
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1(c(C#N)ccc(c1)Cl)NCc1ncccc1
• Canonical SMILES: N#Cc1ccc(cc1NCc1ccccn1)Cl
• InChI: InChI=1S/C13H10ClN3/c14-11-5-4-10(8-15)13(7-11)17-9-12-3-1-2-6-16-12/h1-7,17H,9H2
• InChIKey: BYZRSCUTFWBZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(pyridin-2-ylmethyl)amino]benzonitrile
• IUPAC Traditional name: 4-chloro-2-[(pyridin-2-ylmethyl)amino]benzonitrile
• Synonyms: 4-chloro-2-[(pyridin-2-ylmethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD12118966
• PubChem SID: 164326223
• PubChem CID: 43681569

CALCULATED PROPERTIES

• Acid pKa: 15.224869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.486986
• LogD (pH = 7.4): 2.4943428
• Log P: 2.4944375
• Molar Refractivity: 68.7117 cm^3
• Polarizability: 25.697182 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%