3,4-diamino-6-chloropyridine-2-carbonitrile

• ChemBase ID: 243889
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c1(nc(cc(c1N)N)Cl)C#N
• Canonical SMILES: N#Cc1nc(Cl)cc(c1N)N
• InChI: InChI=1S/C6H5ClN4/c7-5-1-3(9)6(10)4(2-8)11-5/h1H,10H2,(H2,9,11)
• InChIKey: SGEKXJLVCMTVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-6-chloropyridine-2-carbonitrile
• IUPAC Traditional name: 3,4-diamino-6-chloropyridine-2-carbonitrile
• Synonyms: 3,4-diamino-6-chloropyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD18803195
• PubChem SID: 164299799
• PubChem CID: 59218344

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16387327
• LogD (pH = 7.4): 0.16388965
• Log P: 0.16388986
• Molar Refractivity: 44.5176 cm^3
• Polarizability: 15.537141 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%