methyl 5-bromo-2-hydroxypyridine-4-carboxylate

• ChemBase ID: 87960
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: n1c(cc(c(c1)Br)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(O)ncc1Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)4-2-6(10)9-3-5(4)8/h2-3H,1H3,(H,9,10)
• InChIKey: XOMMLGBSSAVOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-hydroxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-hydroxypyridine-4-carboxylate
• Synonyms: Methyl 5-bromo-2-hydroxyisonicotinate; Methyl 5-Bromo-2-hydroxypyridine-4-carboxylate; 5-Bromo-4-methoxycarbonyl-2(1H)-pyridinone; Methyl 5-bromo-2-hydroxyisonicotinate 98%

Database IDs

• CAS Number: 913836-17-6
• MDL Number: MFCD09027265
• PubChem SID: 162075000
• PubChem CID: 25306972

CALCULATED PROPERTIES

• Acid pKa: 10.437097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8186901
• LogD (pH = 7.4): 1.818302
• Log P: 1.8186952
• Molar Refractivity: 45.8436 cm^3
• Polarizability: 17.551735 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%