5-bromo-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 143406
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: Cc1c(cc(cn1)Br)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H6BrNO2/c1-4-6(7(10)11)2-5(8)3-9-4/h2-3H,1H3,(H,10,11)
• InChIKey: WOVLKYARFQYAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methylpyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-methylnicotinic acid; 5-Bromo-2-methylnicotinic acid; 5-Bromo-2-methylpyridine-3-carboxylic acid; 5-溴-2-甲基烟酸; 5-溴-2-甲基吡啶-3-羧酸

Database IDs

• CAS Number: 351003-02-6
• MDL Number: MFCD11557230
• PubChem SID: 162237626
• PubChem CID: 18423566

CALCULATED PROPERTIES

• Acid pKa: 1.7860554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63492346
• LogD (pH = 7.4): -2.041271
• Log P: 0.5476982
• Molar Refractivity: 43.3716 cm^3
• Polarizability: 16.544333 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230 °C

Safety Information

• German water hazard class: 2

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - 717576

Packaging
500 mg in glass bottle