2,6-dihydroxypyridine-4-carboxylic acid

• ChemBase ID: 69485
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: C(=O)(c1cc(O)nc(O)c1)O
• Canonical SMILES: Oc1nc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
• InChIKey: CSGQJHQYWJLPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dihydroxypyridine-4-carboxylic acid
• Synonyms: 2,6-Dihydroxypyridine-4-carboxylic acid; Citrazinic acid; Citrazinic acid; Citrazinic acid; 2,6-Dihydroxyisonicotinic acid; 2,6-Dihydroxypyridine-4-carboxylic acid; 2,6-Dihydroxyisonicotinic acid; 2,6-Dihydroxy-isonicotinic acid; 柠嗪酸; 2,6-二羟基吡啶-4-羧酸; 2,6-二羟基吡啶-4-羧酸; 2,6-二羟基异烟酸; 柠嗪酸

Database IDs

• CAS Number: 99-11-6
• EC Number: 202-731-2
• MDL Number: MFCD00006274
• Beilstein Number: 383736
• Merck Index: 142325
• PubChem SID: 24849298; 162035211; 24893207; 24856591
• PubChem CID: 7425

CALCULATED PROPERTIES

• Acid pKa: 3.5422451
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.95608693
• LogD (pH = 7.4): -2.367475
• Log P: 0.9949407
• Molar Refractivity: 35.7461 cm^3
• Polarizability: 13.1614685 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°C dec.; 299 - 300°C
• Hydrophobicity(logP): 1.44

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: NS1400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (HPLC); 95%; 95+%; 97%; TECH
• Grade: purum
• Empirical Formula (Hill Notation): C6H5NO4

DETAILS

MP Biomedicals - 02150698

Crystalline

MP Biomedicals - 05202944

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 153281

Packaging
25, 100 g in glass bottle