pyridine-3,4-dicarboxamide

• ChemBase ID: 137343
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c1cncc(c1C(=O)N)C(=O)N
• Canonical SMILES: NC(=O)c1cnccc1C(=O)N
• InChI: InChI=1S/C7H7N3O2/c8-6(11)4-1-2-10-3-5(4)7(9)12/h1-3H,(H2,8,11)(H2,9,12)
• InChIKey: JYUVRSQEAUFLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3,4-dicarboxamide
• IUPAC Traditional name: pyridine-3,4-dicarboxamide
• Synonyms: Cinchomeronamide; 3,4-Pyridinedicarboxamide

Database IDs

• CAS Number: 4663-98-3
• MDL Number: MFCD00013452
• PubChem SID: 162231606; 24859384
• PubChem CID: 3511863

CALCULATED PROPERTIES

• Acid pKa: 12.385297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5433849
• LogD (pH = 7.4): -1.5431451
• Log P: -1.543146
• Molar Refractivity: 42.0579 cm^3
• Polarizability: 15.196536 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7N3O2

DETAILS

Sigma Aldrich - 328561

Packaging
5 g in glass bottle