5-bromo-4-iodopyridine-3-carboxylic acid

• ChemBase ID: 143149
• Molecular Formular: C6H3BrINO2
• Molecular Mass: 327.90199
• Monoisotopic Mass: 326.83918834
• SMILES: c1c(c(c(cn1)Br)I)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1I)Br
• InChI: InChI=1S/C6H3BrINO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)
• InChIKey: DDILUXVGWWORKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-iodopyridine-3-carboxylic acid
• Synonyms: 5-Bromo-4-iodonicotinic acid; 5-Bromo-4-iodopyridine-3-carboxylic acid; 5-溴-4-碘烟酸; 5-溴-4-碘吡啶-3-羧酸

Database IDs

• CAS Number: 491588-98-8
• MDL Number: MFCD11656277
• PubChem SID: 162237371
• PubChem CID: 53485252

CALCULATED PROPERTIES

• Acid pKa: 3.6122916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22537784
• LogD (pH = 7.4): -1.2285751
• Log P: 2.1108534
• Molar Refractivity: 52.1426 cm^3
• Polarizability: 20.409239 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H3BrINO2

DETAILS

Sigma Aldrich - 729639

Packaging
1 g in glass bottle