3-amino-5-chloropyridine-2-carbonitrile

• ChemBase ID: 807290
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n1c(c(cc(c1)Cl)N)C#N
• Canonical SMILES: N#Cc1ncc(cc1N)Cl
• InChI: InChI=1S/C6H4ClN3/c7-4-1-5(9)6(2-8)10-3-4/h1,3H,9H2
• InChIKey: MIPHUHMTGIOLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-chloropyridine-2-carbonitrile
• Synonyms: 3-AMINO-5-CHLORO-2-CYANOPYRIDINE

Database IDs

• CAS Number: 408538-29-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77263826
• LogD (pH = 7.4): 0.7726386
• Log P: 0.7726386
• Molar Refractivity: 38.7559 cm^3
• Polarizability: 14.338891 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%