2-(3-carboxypyridin-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 146967
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c1cc(c(nc1)c1c(cccn1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1c1ncccc1C(=O)O
• InChI: InChI=1S/C12H8N2O4/c15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h1-6H,(H,15,16)(H,17,18)
• InChIKey: KNVZVRWMLMPTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carboxypyridin-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-carboxypyridin-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2,2′-Bipyridine-3,3′-dicarboxylic acid; 2,2′-联吡啶-3,3′-二羧酸

Database IDs

• CAS Number: 4433-01-6
• MDL Number: MFCD00226068
• PubChem SID: 24869125; 162241159
• PubChem CID: 681885

CALCULATED PROPERTIES

• Acid pKa: 3.3516622
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.420718
• LogD (pH = 7.4): -5.3755054
• Log P: 1.2719928
• Molar Refractivity: 60.6488 cm^3
• Polarizability: 24.183489 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C12H8N2O4

DETAILS

Sigma Aldrich - 457191

Packaging
1 g in glass bottle