3-methylpyridine-2-carboxylic acid

• ChemBase ID: 38205
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cnc(c(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1C
• InChI: InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: LMHIBYREWJHKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-methylpyridine-2-carboxylic acid
• Synonyms: 3-Methylpicolinic acid; 3-Methylpyridine-2-carboxylic acid; 3-Methylpicolinic acid; 3-Methylpyridine-2-carboxylic acid; 3-甲基-2-吡啶羧酸; 3-甲基吡啶-2-甲酸

Database IDs

• CAS Number: 123811-72-3; 4021-07-2
• MDL Number: MFCD00191553
• PubChem SID: 24873626; 161001512
• PubChem CID: 268757

CALCULATED PROPERTIES

• Acid pKa: 0.8911721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4237549
• LogD (pH = 7.4): -1.5936257
• Log P: -0.31025526
• Molar Refractivity: 35.8265 cm^3
• Polarizability: 13.55489 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 118°C; 114-118 °C; 114-118°C
• Hydrophobicity(logP): 1.418

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 - 512362

Packaging
1, 5 g in glass bottle