5-bromo-2-(dimethoxymethyl)furo[2,3-b]pyridine

• ChemBase ID: 54580
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: c1(cnc2c(c1)cc(o2)C(OC)OC)Br
• Canonical SMILES: COC(c1cc2c(o1)ncc(c2)Br)OC
• InChI: InChI=1S/C10H10BrNO3/c1-13-10(14-2)8-4-6-3-7(11)5-12-9(6)15-8/h3-5,10H,1-2H3
• InChIKey: IXLMUAFAQHGKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(dimethoxymethyl)furo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-2-(dimethoxymethyl)furo[2,3-b]pyridine
• Synonyms: 5-Bromo-2-(dimethoxymethyl)furo[2,3-b]pyridine; 5-Bromo-2-(dimethoxymethyl)furo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD18803494
• PubChem SID: 162059343
• PubChem CID: 50989173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.125592
• LogD (pH = 7.4): 2.125592
• Log P: 2.125592
• Molar Refractivity: 57.5433 cm^3
• Polarizability: 22.95762 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H10BrNO3

DETAILS

Sigma Aldrich - ADE001212

Other Notes
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