2-bromo-3-hydroxypyridine-4-carbaldehyde

• ChemBase ID: 295135
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1cnc(c(c1C=O)O)Br
• Canonical SMILES: O=Cc1ccnc(c1O)Br
• InChI: InChI=1S/C6H4BrNO2/c7-6-5(10)4(3-9)1-2-8-6/h1-3,10H
• InChIKey: WQBUKXLOLBYGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-hydroxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2-bromo-3-hydroxypyridine-4-carbaldehyde
• Synonyms: 2-Bromo-3-hydroxypyridine-4-carboxaldehyde; 2-bromo-3-hydroxyisonicotinaldehyde; 2-溴-3-羟基吡啶-4-甲醛

Database IDs

• CAS Number: 1047665-64-4
• MDL Number: MFCD13190071
• PubChem SID: 180680666
• PubChem CID: 59779020

CALCULATED PROPERTIES

• Acid pKa: 6.274651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7232189
• LogD (pH = 7.4): 0.76089245
• Log P: 1.7887851
• Molar Refractivity: 40.931 cm^3
• Polarizability: 15.030618 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >175°C dec.

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%; 98%