4-cyanopyridine-2-carboxylic acid

• ChemBase ID: 43070
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: c1cnc(cc1C#N)C(=O)O
• Canonical SMILES: N#Cc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C7H4N2O2/c8-4-5-1-2-9-6(3-5)7(10)11/h1-3H,(H,10,11)
• InChIKey: CMKZSIGRFONKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanopyridine-2-carboxylic acid
• IUPAC Traditional name: 4-cyanopyridine-2-carboxylic acid
• Synonyms: 4-Cyanopicolinic acid; 4-Cyanopyridine-2-carboxylic acid; 4-Cyano-2-pyridinecarboxylic acid

Database IDs

• CAS Number: 640296-19-1
• MDL Number: MFCD09152773
• PubChem SID: 162047833
• PubChem CID: 24213769

CALCULATED PROPERTIES

• Acid pKa: 3.5737565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2680794
• LogD (pH = 7.4): -2.69778
• Log P: 0.6551028
• Molar Refractivity: 36.5069 cm^3
• Polarizability: 13.661089 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 (dec) °C; 210°C(dec); ca 210°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 98%