2-hydroxy-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 74110
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: n1c(c(ccc1C)C(=O)O)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: XRIHTJYXIHOBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-6-methylpyridine-3-carboxylic acid; 2-hydroxy-6-methylnicotinic acid; 2-Hydroxy-6-methylpyridine-3-carboxylic acid; 3-Carboxy-6-methyl-2-pyridone; 2-Hydroxy-6-methylpyridine-3-carboxylic acid; 2-Hydroxy-6-methylnicotinic acid; 2-羟基-6-甲基吡啶-3-羧酸; 2-羟基-6-甲基烟酸

Database IDs

• CAS Number: 38116-61-9
• EC Number: 253-784-3
• MDL Number: MFCD00460503; MFCD00006272
• Beilstein Number: 129164
• PubChem SID: 162039029; 24895635
• PubChem CID: 94960

CALCULATED PROPERTIES

• Acid pKa: 3.5330641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5073275
• LogD (pH = 7.4): -1.8901992
• Log P: 1.3272958
• Molar Refractivity: 38.0432 cm^3
• Polarizability: 14.215238 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235 °C(lit.); 233-238°C; 233-238°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H7NO3

DETAILS

MP Biomedicals - 05213654

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H43008

Packaging
10, 25 g in poly bottle