5-bromo-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 21444
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1c(cc(c(n1)OC)C(=O)O)Br
• Canonical SMILES: COc1ncc(cc1C(=O)O)Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: SJLXURQPRRMPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methoxypyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-methoxypyridine-3-carboxylic acid; 5-Bromo-3-carboxy-2-methoxypyridine; 5-Bromo-2-methoxynicotinic acid 96%; 5-Bromo-2-methoxynicotinic acid; 5-Bromo-2-methoxynicotinic acid; 5-Bromo-2-methoxynicotinic acid 98%; 5-Bromo-2-methoxy-nicotinic acid; 5-Bromo-2-methoxynicotinic acid; 5-Bromo-2-methoxypyridine-3-carboxylic acid; 5-溴-2-甲氧基烟酸; 5-溴-2-甲氧基烟酸; 5-溴-2-甲氧基吡啶-3-羧酸

Database IDs

• CAS Number: 54916-66-4
• MDL Number: MFCD06656771
• PubChem SID: 160984751
• PubChem CID: 14371728

CALCULATED PROPERTIES

• Acid pKa: 4.413885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49987197
• LogD (pH = 7.4): -1.2585936
• Log P: 1.6186951
• Molar Refractivity: 45.5568 cm^3
• Polarizability: 17.393972 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C; 158-158.5°C; 158-162 °C

Safety Information

• Storage Warning: IRRITANT; Irritant; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H6BrNO3

DETAILS

Sigma Aldrich - 725250

Packaging
1 g in glass bottle