methyl 5-bromo-2-methoxypyridine-3-carboxylate

• ChemBase ID: 44499
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(ncc(c1)Br)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cnc1OC
• InChI: InChI=1S/C8H8BrNO3/c1-12-7-6(8(11)13-2)3-5(9)4-10-7/h3-4H,1-2H3
• InChIKey: OLQOVEOEHQDKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-methoxypyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-methoxynicotinate; Methyl 5-bromo-2-methoxypyridine-3-carboxylate; Methyl 5-bromo-2-methoxynicotinate 98%; 5-Bromo-2-methoxynicotinic acid methyl ester; Methyl 5-bromo-2-methoxynicotinate; methyl 5-bromo-2-methoxypyridine-3-carboxylate; 5-溴-2-甲氧基烟酰甲酯

Database IDs

• CAS Number: 122433-41-4
• MDL Number: MFCD08064227
• PubChem SID: 162049262
• PubChem CID: 14371729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9645888
• LogD (pH = 7.4): 1.9645892
• Log P: 1.9645892
• Molar Refractivity: 50.3259 cm^3
• Polarizability: 19.40313 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 102 - 104 °C; 102-104°C
• Hydrophobicity(logP): 2.173

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• 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: >95%; 95%; 97%