pyridine-4-carboxylic acid

• ChemBase ID: 80520
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: O=C(c1ccncc1)O
• Canonical SMILES: OC(=O)c1ccncc1
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
• InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-carboxylic acid
• IUPAC Traditional name: isonicotinic acid
• Synonyms: Pyridine-4-carboxylic acid; Isonicotinic acid; 4-Pyridinecarboxylic Acid; 4-Picolinic acid; 4-Carboxypyridine; 4-Pyridylcarboxylic Acid; NSC 1483; p-Pyridinecarboxylic Acid; γ-Picolinic Acid; γ-Pyridinecarboxylic Acid; p-Pyridinecarboxylic acid; Isonicotinic acid; 4-吡啶甲酸; 吡啶-4-羧酸; 异烟酸

Database IDs

• CAS Number: 55-22-1
• EC Number: 200-228-2
• MDL Number: MFCD00006429
• Beilstein Number: 109599
• Merck Index: 145187
• PubChem SID: 24895943; 24881074; 162067640
• PubChem CID: 5922
• CHEBI ID: 6032
• CHEMBL: 1203
• Chemspider ID: 5709
• KEGG ID: C07446
• Unique Ingredient Identifier: Y8SYN761TQ
• Wikipedia Title: Isonicotinic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.732222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4754636
• LogD (pH = 7.4): -2.926808
• Log P: 0.15446222
• Molar Refractivity: 31.1573 cm^3
• Polarizability: 11.793102 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White to off-white crystalline solid; yellow to tan
• Melting Point: >300°C°C; ≥300 °C(lit.); 310 °C (sublimes); 319; 319°C; ca 310°C subl.
• Boiling Point: 260°C/15mm
• Density: Solid

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: NS1103000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (T); 98%; 99%
• Grade: purum; SAJ special grade
• Empirical Formula (Hill Notation): C6H5NO2

DETAILS

MP Biomedicals - 02102095

Crystalline
Purity: 99%

MP Biomedicals - 05208806

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - I821760

Used in the biological study of differentiation induced by nicotinic acid, nicotinamide and isonicotinic acid in human leukemia cell lines.

Sigma Aldrich - I17508

Packaging
100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

• Zeilinger, S., et al.: J. Biol. Chem., 271, 25624 (1996)
• Panagiotou, G., et al.: J. Biotechnol., 118, 304 (1996)