3-bromopyridine-2-carboxylic acid

• ChemBase ID: 18903
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(c(cccn1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1Br
• InChI: InChI=1S/C6H4BrNO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)
• InChIKey: KBDIRPOTVAODSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromopyridine-2-carboxylic acid
• Synonyms: 3-Bromo-pyridine-2-carboxylic Acid; 3-Bromo-2-picolinic acid; 3-Bromopyridine-2-carboxylic acid; 3-Bromo-2-pyridinecarboxylic acid; 3-Bromo-pyridine-2-carboxylic acid

Database IDs

• CAS Number: 30683-23-9
• MDL Number: MFCD01320380
• PubChem SID: 160982210
• PubChem CID: 2050129

CALCULATED PROPERTIES

• Acid pKa: 0.49162576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55914617
• LogD (pH = 7.4): -1.8409936
• Log P: 0.7378234
• Molar Refractivity: 38.4081 cm^3
• Polarizability: 14.832798 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Powder
• Melting Point: 141-144; 141-144°C
• Density: 1.813
• Partition Coefficient: 1.108

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%