2-methylpyridine-4-carboxylic acid

• ChemBase ID: 66659
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(cc(ccn1)C(=O)O)C
• Canonical SMILES: Cc1nccc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c1-5-4-6(7(9)10)2-3-8-5/h2-4H,1H3,(H,9,10)
• InChIKey: PMDHIMMPXRSDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-methylpyridine-4-carboxylic acid
• Synonyms: 2-Methylpyridine-4-carboxylic acid; 4-Carboxy-2-methylpyridine; 2-Methylisonicotinic acid; 2-Methylpyridine-4-carboxylic acid; 2-Methylpyridine-4-carboxylic acid; 2-Methylisonicotinic acid; 2-Methyl-isonicotinic acid; 2-甲基吡啶-4-甲酸; 2-甲基异烟酸

Database IDs

• CAS Number: 774993; 4021-11-8; 4021/11/8
• MDL Number: MFCD00513435
• PubChem SID: 162032396
• PubChem CID: 2762821

CALCULATED PROPERTIES

• Acid pKa: 2.7315629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3432958
• LogD (pH = 7.4): -2.792498
• Log P: -0.07156705
• Molar Refractivity: 35.7488 cm^3
• Polarizability: 13.548525 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-299 °C (D); 295-299°C; 295-300°C; 298 (dec) °C; 298°C(dec)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >97%; 95+%; 96+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 687634

Packaging
1 g in glass bottle