4-methylpyridine-2-carboxylic acid

• ChemBase ID: 68201
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(cc(ccn1)C)C(=O)O
• Canonical SMILES: Cc1cc(ncc1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c1-5-2-3-8-6(4-5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: CMMURVLHXMNTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-methylpyridine-2-carboxylic acid
• Synonyms: 4-Methylpicolinic acid; 4-Methylpicolinic acid; 2-Carboxy-4-methylpyridine; 4-Methylpyridine-2-carboxylic acid 97%; 4-Methyl-pyridine-2-carboxylic acid; 4-Methylpyridine-2-carboxylic acid; 4-甲基吡啶-2-甲酸

Database IDs

• CAS Number: 4021/8/3; 4021-08-3
• MDL Number: MFCD03731175
• PubChem SID: 162033933; 24885508
• PubChem CID: 2762820

CALCULATED PROPERTIES

• Acid pKa: 1.0025098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.385335
• LogD (pH = 7.4): -1.3443891
• Log P: -0.33254045
• Molar Refractivity: 35.8265 cm^3
• Polarizability: 13.552444 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C; 137-141°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 679682

Packaging
1 g in glass bottle
250 mg in glass bottle