3-aminopyridine-2-carbonitrile

• ChemBase ID: 63458
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1(c(cccn1)N)C#N
• Canonical SMILES: N#Cc1ncccc1N
• InChI: InChI=1S/C6H5N3/c7-4-6-5(8)2-1-3-9-6/h1-3H,8H2
• InChIKey: KMHCTFSFWQRZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-2-carbonitrile
• IUPAC Traditional name: 3-aminopyridine-2-carbonitrile
• Synonyms: 3-Aminopyridine-2-carbonitrile; 3-AMINO-2-PYRIDINECARBONITRILE

Database IDs

• CAS Number: 42242-11-5
• MDL Number: MFCD02181031
• PubChem SID: 162029197
• PubChem CID: 577015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16856179
• LogD (pH = 7.4): 0.16859354
• Log P: 0.16859394
• Molar Refractivity: 33.9511 cm^3
• Polarizability: 12.409114 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%