5-amino-3-chloropyridine-2-carbonitrile

• ChemBase ID: 802816
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n1c(c(cc(c1)N)Cl)C#N
• Canonical SMILES: N#Cc1ncc(cc1Cl)N
• InChI: InChI=1S/C6H4ClN3/c7-5-1-4(9)3-10-6(5)2-8/h1,3H,9H2
• InChIKey: GDIBYDQLRIRVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 488713-31-1

CALCULATED PROPERTIES

• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77263784
• LogD (pH = 7.4): 0.7726386
• Log P: 0.7726386
• Molar Refractivity: 38.7559 cm^3
• Polarizability: 14.354241 Å^3

PROPERTIES

Product Information

• Purity: 98%