4-aminopyridine-3-carbonitrile

• ChemBase ID: 271619
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(C#N)c(N)ccnc1
• Canonical SMILES: N#Cc1cnccc1N
• InChI: InChI=1S/C6H5N3/c7-3-5-4-9-2-1-6(5)8/h1-2,4H,(H2,8,9)
• InChIKey: LCUHGVFLYAQKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-3-carbonitrile
• IUPAC Traditional name: 4-aminopyridine-3-carbonitrile
• Synonyms: 4-aminopyridine-3-carbonitrile; 4-AMINO-NICOTINONITRILE

Database IDs

• CAS Number: 15827-84-6
• MDL Number: MFCD04035595
• PubChem SID: 164327529
• PubChem CID: 577016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4226014
• LogD (pH = 7.4): -0.2207916
• Log P: -0.21725638
• Molar Refractivity: 34.3231 cm^3
• Polarizability: 12.399583 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.037

Product Information

• Purity: 95%; 98%