6-amino-5-chloropyridine-3-carbonitrile

• ChemBase ID: 39694
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1(cnc(c(c1)Cl)N)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)Cl)N
• InChI: InChI=1S/C6H4ClN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
• InChIKey: XDDIMILABMXHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-5-chloropyridine-3-carbonitrile
• Synonyms: 6-Amino-5-chloronicotinonitrile; 2-Amino-3-chloro-5-cyanopyridine

Database IDs

• CAS Number: 156361-02-3
• MDL Number: MFCD03617768
• PubChem SID: 161003001
• PubChem CID: 1482881

CALCULATED PROPERTIES

• Acid pKa: 19.623861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98122483
• LogD (pH = 7.4): 0.9812456
• Log P: 0.9812458
• Molar Refractivity: 39.4414 cm^3
• Polarizability: 14.337348 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 185-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%