pyridine-3,5-dicarboxylic acid

• ChemBase ID: 15087
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: c1ncc(cc1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)
• InChIKey: MPFLRYZEEAQMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3,5-dicarboxylic acid
• IUPAC Traditional name: 3,5-pyridinedicarboxylic acid
• Synonyms: Pyridine-3,5-dicarboxylic acid; 3,5-Dipyridinecarboxylic acid; 3,5-Pyridinedicarboxylate; 5-Carboxynicotinic Acid; NSC 6497; 3,5-Pyridinedicarboxylic Acid; Pyridine-3,5-dicarboxylic acid; Dinicotinic acid; 3,5-Pyridinedicarboxylic acid; DINICOTINIC ACID; 吡啶-3,5-二羧酸; 吡啶-3,5-二羧酸; 3,5-吡啶二甲酸

Database IDs

• CAS Number: 499-81-0
• EC Number: 207-893-8
• MDL Number: MFCD00006393
• Beilstein Number: 131640
• PubChem SID: 160978394; 24898766
• PubChem CID: 10366

CALCULATED PROPERTIES

• Acid pKa: 3.382861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5128372
• LogD (pH = 7.4): -6.5260506
• Log P: 0.0707392
• Molar Refractivity: 38.4135 cm^3
• Polarizability: 14.270287 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >300 °C(lit.); 323-327°C; 325°C(dec); ca 325°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5NO4

DETAILS

MP Biomedicals - 05213251

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P64200

Packaging
1 g in glass bottle
10 g in poly bottle
Application
Competitive inhibitor of butyrobetaine hydroxylase.1

Toronto Research Chemicals - P991620

Competitive inhibitor of butyrobetaine hydroxylase

REFERENCES

• Decristoforo, C., et al.: Nuc. Med. Biol., 26, 389 (1999)
• Rose, N., et al.: J. Med. Chem., 51, 7053 (1999)