6-methylpyridine-2,3-dicarboxylic acid

• ChemBase ID: 91117
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: n1c(c(ccc1C)C(=O)O)C(=O)O
• Canonical SMILES: Cc1ccc(c(n1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-4-2-3-5(7(10)11)6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
• InChIKey: PHQBKLKZIXCRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-2,3-dicarboxylic acid
• IUPAC Traditional name: 6-methylpyridine-2,3-dicarboxylic acid
• Synonyms: 2,3-Dicarboxy-6-methylpyridine; 6-Methylpyridine-2,3-dicarboxylic acid; 6-Methylpyridine-2,3-dicarboxylic acid; 6-Methyl-2,3-pyridinedicarboxylic acid; 6-甲基吡啶-2,3-二羧酸

Database IDs

• CAS Number: 53636-70-7
• MDL Number: MFCD00075289
• PubChem SID: 162077821; 24861230
• PubChem CID: 542567

CALCULATED PROPERTIES

• Acid pKa: 0.33580986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6179101
• LogD (pH = 7.4): -5.2089777
• Log P: -1.1084913
• Molar Refractivity: 42.633 cm^3
• Polarizability: 16.016546 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.); 170(dec.)°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C8H7NO4

DETAILS

Sigma Aldrich - 344184

Packaging
5 g in glass bottle