{5-bromofuro[2,3-b]pyridin-2-yl}methanol

• ChemBase ID: 50657
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1(cnc2c(c1)cc(o2)CO)Br
• Canonical SMILES: OCc1cc2c(o1)ncc(c2)Br
• InChI: InChI=1S/C8H6BrNO2/c9-6-1-5-2-7(4-11)12-8(5)10-3-6/h1-3,11H,4H2
• InChIKey: SJASNTWQPIYYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-bromofuro[2,3-b]pyridin-2-yl}methanol
• IUPAC Traditional name: {5-bromofuro[2,3-b]pyridin-2-yl}methanol
• Synonyms: (5-Bromofuro[2,3-b]pyridin-2-yl)methanol; (5-Bromofuro[2,3-b]pyridin-2-yl)methanol; 5-Bromo-2-(hydroxymethyl)furo[2,3-b]pyridine; 5-溴-2-(羟甲基)呋喃丙[2,3-b]吡啶

Database IDs

• CAS Number: 1188990-02-4
• MDL Number: MFCD13176658
• PubChem SID: 162055420
• PubChem CID: 46318204

CALCULATED PROPERTIES

• Acid pKa: 13.649627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2035629
• LogD (pH = 7.4): 1.2035626
• Log P: 1.2035629
• Molar Refractivity: 47.011 cm^3
• Polarizability: 18.51073 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%
• Empirical Formula (Hill Notation): C8H6BrNO2

DETAILS

Sigma Aldrich - ADE001196

Other Notes
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