3-amino-6-chloropyridine-2-carbonitrile

• ChemBase ID: 87493
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n1c(c(ccc1Cl)N)C#N
• Canonical SMILES: N#Cc1nc(Cl)ccc1N
• InChI: InChI=1S/C6H4ClN3/c7-6-2-1-4(9)5(3-8)10-6/h1-2H,9H2
• InChIKey: GGQNLFCQZACXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95095-84-4
• PubChem SID: 162074536
• PubChem CID: 592750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9928158
• LogD (pH = 7.4): 0.9928158
• Log P: 0.9928158
• Molar Refractivity: 39.8172 cm^3
• Polarizability: 14.3736725 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%