2-aminopyridine-3-carboxamide

• ChemBase ID: 142950
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: c1cc(c(nc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1cccnc1N
• InChI: InChI=1S/C6H7N3O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,7,9)(H2,8,10)
• InChIKey: HTPCDVLWYUXWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-3-carboxamide
• IUPAC Traditional name: 2-aminopyridine-3-carboxamide
• Synonyms: 2-Aminonicotinamide; 2-Aminopyridine-3-carboxamide; 2-氨基烟酰胺; 2-氨基吡啶-3-甲酰胺

Database IDs

• CAS Number: 13438-65-8
• MDL Number: MFCD00128873
• PubChem SID: 162237176
• PubChem CID: 506623

CALCULATED PROPERTIES

• Acid pKa: 13.834847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2729543
• LogD (pH = 7.4): 0.016294776
• Log P: 0.021745259
• Molar Refractivity: 37.9934 cm^3
• Polarizability: 13.438274 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-200 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7N3O

DETAILS

Sigma Aldrich - 684090

Packaging
1 g in glass bottle