4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid hydrate

• ChemBase ID: 134137
• Molecular Formular: C7H7NO6
• Molecular Mass: 201.13358
• Monoisotopic Mass: 201.02733695
• SMILES: c1c(=O)cc([nH]c1C(=O)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1[nH]c(cc(=O)c1)C(=O)O.O
• InChI: InChI=1S/C7H5NO5.H2O/c9-3-1-4(6(10)11)8-5(2-3)7(12)13;/h1-2H,(H,8,9)(H,10,11)(H,12,13);1H2
• InChIKey: SNGPHFVJWBKEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid hydrate
• IUPAC Traditional name: 4-oxo-1H-pyridine-2,6-dicarboxylic acid hydrate
• Synonyms: Chelidamic acid hydrate; 4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid hydrate; 1,4-Dihydro-4-oxo-2,6-pyridinedicarboxylic acid hydrate; 4-Hydroxypyridine-2,6-dicarboxylic acid; 4-氧代-1,4-二氢-2,6-吡啶二甲酸 水合物; 4-羟基吡啶-2,6-二羧酸; 白屈氨酸 水合物

Database IDs

• CAS Number: 199926-39-1; 138-60-3
• EC Number: 205-335-8
• MDL Number: MFCD03818117
• Beilstein Number: 476229
• PubChem SID: 24278338; 24853463; 162228414
• PubChem CID: 12302905

CALCULATED PROPERTIES

• Acid pKa: 2.478858
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.613265
• LogD (pH = 7.4): -7.4071436
• Log P: -0.47099534
• Molar Refractivity: 42.227 cm^3
• Polarizability: 14.934586 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brown powder
• Melting Point: 267 °C (dec.)(lit.)

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: ≥95%; ≥97.0% (dried material, T); 95+%
• Impurities: ~1 mol/mol water
• Empirical Formula (Hill Notation): C7H5NO5 · xH2O

DETAILS

Sigma Aldrich - C8011

Biochem/physiol Actions
Among the most potent of the tested "conformationally restricted glutamate analogs" as an inhibitor of glutamate decarboxylase.1
包装
5, 25, 100 g in poly bottle

Sigma Aldrich - 22490

Biochem/physiol Actions
Among the most potent of the tested "conformationally restricted glutamate analogs" as an inhibitor of glutamate decarboxylase.1
Packaging
25 g in glass bottle