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

• ChemBase ID: 33026
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1(cnc2c(c1)oc(c2)CO)Br
• Canonical SMILES: OCc1cc2c(o1)cc(cn2)Br
• InChI: InChI=1S/C8H6BrNO2/c9-5-1-8-7(10-3-5)2-6(4-11)12-8/h1-3,11H,4H2
• InChIKey: ZRGSQDAFELBQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-bromofuro[3,2-b]pyridin-2-yl}methanol
• IUPAC Traditional name: {6-bromofuro[3,2-b]pyridin-2-yl}methanol
• Synonyms: (6-Bromofuro[3,2-b]pyridin-2-yl)methanol; (6-Bromofuro[3,2-b]pyridin-2-yl)methanol

Database IDs

• CAS Number: 1131335-66-4
• MDL Number: MFCD11857745
• PubChem SID: 160996333
• PubChem CID: 46736889

CALCULATED PROPERTIES

• Acid pKa: 13.597608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.221932
• LogD (pH = 7.4): 1.2219505
• Log P: 1.2219511
• Molar Refractivity: 46.6864 cm^3
• Polarizability: 19.1148 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H6BrNO2

DETAILS

Sigma Aldrich - ADE001137

Other Notes
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