methyl 5-bromo-6-hydroxypyridine-3-carboxylate

• ChemBase ID: 54212
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(c(ncc(c1)C(=O)OC)O)Br
• Canonical SMILES: COC(=O)c1cnc(c(c1)Br)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
• InChIKey: KKMVACLRBBJYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-hydroxypyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-6-hydroxynicotinate; Methyl 5-bromo-6-hydroxypyridine-3-carboxylate; Methyl 5-bromo-1,6-dihydro-6-oxopyridine-3-carboxylate; 3-Bromo-2-hydroxy-5-(methoxycarbonyl)pyridine; Methyl 5-bromo-6-hydroxynicotinate 95%; Methyl 5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylate; 5-Bromo-6-hydroxynicotinic acid methyl ester; Methyl 5-bromo-6-hydroxynicotinate

Database IDs

• CAS Number: 381247-99-0
• MDL Number: MFCD08235247
• PubChem SID: 162058975
• PubChem CID: 2764315

CALCULATED PROPERTIES

• Acid pKa: 9.019308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8185657
• LogD (pH = 7.4): 1.8085414
• Log P: 1.8186952
• Molar Refractivity: 45.8436 cm^3
• Polarizability: 17.55553 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95+%; 97%