5-bromo-2-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 51069
• Molecular Formular: C6H4BrNO3
• Molecular Mass: 218.00486
• Monoisotopic Mass: 216.93745499
• SMILES: C(=O)(c1cc(cnc1O)Br)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
• InChIKey: GYXOTADLHQJPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-hydroxypyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-hydroxynicotinic acid; 5-Bromo-2-hydroxypyridine-3-carboxylic acid; 5-Bromo-3-carboxy-2-hydroxypyridine; 5-Bromo-2-hydroxynicotinic acid 98%

Database IDs

• CAS Number: 104612-36-4
• MDL Number: MFCD07363801
• PubChem SID: 162055832
• PubChem CID: 2764024

CALCULATED PROPERTIES

• Acid pKa: 3.4423153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07564412
• LogD (pH = 7.4): -1.2690647
• Log P: 2.122801
• Molar Refractivity: 41.0745 cm^3
• Polarizability: 15.555564 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-284°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%