2-methylpyridine-3-carboxylic acid

• ChemBase ID: 38206
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C(=O)(O)c1c(C)nccc1
• Canonical SMILES: OC(=O)c1cccnc1C
• InChI: InChI=1S/C7H7NO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4H,1H3,(H,9,10)
• InChIKey: HNTZKNJGAFJMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methylpyridine-3-carboxylic acid
• Synonyms: 2-Methylnicotinic acid; 2-Methylpyridine-3-carboxylic acid; 2-Methylnicotinic acid; 2-Methyl-3-pyridinecarboxylic Acid; 2-Picoline-3-carboxylic Acid; 2-Methyl Nicotinic Acid; 2-Methylpyridine-3-carboxylic acid; 2-methylpyridine-3-carboxylic acid; 2-甲基吡啶-3-甲酸; 2-甲基烟酸; 2-甲基吡啶-3-甲酸

Database IDs

• CAS Number: 21636-09-9; 3222-56-8
• MDL Number: MFCD00013449
• Beilstein Number: 114333
• PubChem SID: 24859493; 161001513
• PubChem CID: 643373

CALCULATED PROPERTIES

• Acid pKa: 1.8688586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.194382
• LogD (pH = 7.4): -2.4119756
• Log P: -1.0634251
• Molar Refractivity: 35.7488 cm^3
• Polarizability: 13.549083 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230 °C (dec.)(lit.); 228-230°C; 231 - 232°C
• Hydrophobicity(logP): 0.998

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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%; 98%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 325228

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M323320

Nicotinic acid (NN429250) derivative.