pyridine-3,4-dicarboxylic acid

• ChemBase ID: 16370
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: c1nccc(c1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnccc1C(=O)O
• InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
• InChIKey: MUYSADWCWFFZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3,4-dicarboxylic acid
• IUPAC Traditional name: 3,4-pyridinedicarboxylic acid; cinchomeronic acid
• Synonyms: 3,4-Pyridinedicarboxylic acid; Pyridine-3,4-dicarboxylic acid; Cinchomeronic acid; 3,4-Dicarboxypyridine; Pyridine-3,4-dicarboxylic acid; 3,4-Pyridinedicarboxylic acid; 辛可部酸; 3,4-吡啶二羧酸; 吡啶-3,4-二羧酸

Database IDs

• CAS Number: 490-11-9
• EC Number: 207-705-4
• MDL Number: MFCD00006392
• Beilstein Number: 137242
• Merck Index: 142283
• PubChem SID: 24898762; 160979677
• PubChem CID: 10273

CALCULATED PROPERTIES

• Acid pKa: 3.6946757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2373028
• LogD (pH = 7.4): -5.47005
• Log P: 0.0707392
• Molar Refractivity: 38.4135 cm^3
• Polarizability: 14.272875 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 °C (dec.)(lit.); 262(dec.)°C; ca 255°C dec.; ca 262°C(dec)

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C7H5NO4

DETAILS

Sigma Aldrich - P64006

Packaging
25 g in poly bottle