2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid

• ChemBase ID: 52689
• Molecular Formular: C12H8N2O4
• Molecular Mass: 244.20292
• Monoisotopic Mass: 244.04840675
• SMILES: c1cc(cc(n1)c1nccc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(c1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H8N2O4/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10/h1-6H,(H,15,16)(H,17,18)
• InChIKey: FXPLCAKVOYHAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid
• Synonyms: 2,2'-Bipyridine-4,4'-dicarboxylic acid; 2,2′-Bipyridyl-4,4′-dicarboxylic acid; 2,2′-Bipyridine-4,4′-dicarboxylic acid; [2,2'-Bipyridine]-4,4'-dicarboxylic acid; 2,2'-Dipyridyl-4,4'-dicarboxylic acid; 2,2'-Bipyridine-4,4'-dicarboxylic acid; 2,2′-二吡啶基-4,4′-二羧酸; 2,2′-联吡啶-4,4′-二羧酸; 2,2'-联吡啶-4,4'-二羧酸

Database IDs

• CAS Number: 6813-38-3
• MDL Number: MFCD00015430
• Beilstein Number: 212894
• PubChem SID: 24848672; 24857073; 162057452; 24879125
• PubChem CID: 688094

CALCULATED PROPERTIES

• Acid pKa: 3.287715
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.543845
• LogD (pH = 7.4): -5.4230647
• Log P: 1.2719928
• Molar Refractivity: 60.6488 cm^3
• Polarizability: 24.174395 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >310°C

Safety Information

• 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: ≥97.0% (GC); 90%; 95%; 98%
• Grade: purum; technical grade
• Empirical Formula (Hill Notation): C12H8N2O4

DETAILS

Sigma Aldrich - 550566

Packaging
1 g in glass bottle

Sigma Aldrich - 282812

Other Notes
remainder monomethyl ester
Packaging
1 g in glass bottle