2-amino-6-chloropyridine-3-carbonitrile

• ChemBase ID: 289562
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: N#Cc1c(N)nc(Cl)cc1
• Canonical SMILES: Nc1nc(Cl)ccc1C#N
• InChI: InChI=1S/C6H4ClN3/c7-5-2-1-4(3-8)6(9)10-5/h1-2H,(H2,9,10)
• InChIKey: DRPHIMYWMOWYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-chloropyridine-3-carbonitrile
• Synonyms: 2-Amino-6-chloronicotinonitrile

Database IDs

• CAS Number: 52471-07-5
• PubChem SID: 180675093
• PubChem CID: 20311686

CALCULATED PROPERTIES

• Acid pKa: 19.043293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2014227
• LogD (pH = 7.4): 1.201423
• Log P: 1.201423
• Molar Refractivity: 40.5027 cm^3
• Polarizability: 14.379528 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%