4-aminopyridine-2-carbonitrile

• ChemBase ID: 63282
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: N#Cc1nccc(c1)N
• Canonical SMILES: Nc1cc(ncc1)C#N
• InChI: InChI=1S/C6H5N3/c7-4-6-3-5(8)1-2-9-6/h1-3H,(H2,8,9)
• InChIKey: GMKRESMCPMIWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-2-carbonitrile
• IUPAC Traditional name: 4-aminopyridine-2-carbonitrile
• Synonyms: 4-Amino-2-cyanopyridine; 4-aminopyridine-2-carbonitrile

Database IDs

• CAS Number: 98139-15-2
• MDL Number: MFCD07374351
• PubChem SID: 162029021
• PubChem CID: 23131454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08695043
• LogD (pH = 7.4): 0.16745612
• Log P: 0.16859394
• Molar Refractivity: 33.9511 cm^3
• Polarizability: 12.403719 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 318 - 320°C
• Hydrophobicity(logP): 0.237

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%