3-aminopyridine-4-carbonitrile

• ChemBase ID: 67710
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1c(c(ccn1)C#N)N
• Canonical SMILES: N#Cc1ccncc1N
• InChI: InChI=1S/C6H5N3/c7-3-5-1-2-9-4-6(5)8/h1-2,4H,8H2
• InChIKey: PEZNQSQPDQLHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-4-carbonitrile
• IUPAC Traditional name: 3-aminopyridine-4-carbonitrile
• Synonyms: 3-Amino-4-cyanopyridine; 3-Aminopyridine-4-carbonitrile; 3-Amino-4-cyanopyridine; 3-Aminoisonicotinonitrile 96%; 3-aminoisonicotinonitrile; 3-Aminoisonicotinonitrile; 3-Amino-4-cyanopyridine; 3-氨基-4-氰基吡啶

Database IDs

• CAS Number: 78790-79-1
• MDL Number: MFCD04035596
• PubChem SID: 162033445
• PubChem CID: 10678219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21727511
• LogD (pH = 7.4): -0.2172566
• Log P: -0.21725638
• Molar Refractivity: 34.3231 cm^3
• Polarizability: 12.403272 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138°C; 137-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-36
• Safety Statements: 26-27-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%