3-amino-5-chloropyridine-4-carbonitrile

• ChemBase ID: 804498
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1(c(cncc1Cl)N)C#N
• Canonical SMILES: N#Cc1c(N)cncc1Cl
• InChI: InChI=1S/C6H4ClN3/c7-5-2-10-3-6(9)4(5)1-8/h2-3H,9H2
• InChIKey: QGPCSGWJMJQOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloropyridine-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-chloropyridine-4-carbonitrile
• Synonyms: 3-AMINO-5-CHLORO-ISONICOTINONITRILE

Database IDs

• CAS Number: 1007840-14-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38678777
• LogD (pH = 7.4): 0.38678828
• Log P: 0.3867883
• Molar Refractivity: 39.1279 cm^3
• Polarizability: 14.350976 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%