4-methylpyridine-3-carboxylic acid

• ChemBase ID: 64725
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(C(=O)O)c(ccnc1)C
• Canonical SMILES: OC(=O)c1cnccc1C
• InChI: InChI=1S/C7H7NO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: ZKUZSTXNVMIDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-methylpyridine-3-carboxylic acid
• Synonyms: 4-Methylpyridine-3-carboxylic acid; 4-Methylpyridine-3-carboxylic acid; 4-Methylnicotinic acid; 4-Methyl-nicotinic acid; 4-Methylnicotinic acid; 4-Methylpyridine-3-carboxylic acid; 4-甲基烟酸; 4-甲基吡啶-3-甲酸

Database IDs

• CAS Number: 3222-50-2
• MDL Number: MFCD00128869
• PubChem SID: 162030464; 24884202
• PubChem CID: 229163

CALCULATED PROPERTIES

• Acid pKa: 1.8646415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38763085
• LogD (pH = 7.4): -1.6485449
• Log P: -0.26759207
• Molar Refractivity: 36.1985 cm^3
• Polarizability: 13.547469 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 217-221 °C
• Partition Coefficient: 0.646
• 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%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 656410

Packaging
1 g in glass bottle