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

• ChemBase ID: 44952
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: c1(cnc2c(c1)oc(c2)C(OC)OC)Br
• Canonical SMILES: COC(c1cc2c(o1)cc(cn2)Br)OC
• InChI: InChI=1S/C10H10BrNO3/c1-13-10(14-2)9-4-7-8(15-9)3-6(11)5-12-7/h3-5,10H,1-2H3
• InChIKey: RYFJQGIXXKWTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(dimethoxymethyl)furo[3,2-b]pyridine
• IUPAC Traditional name: 6-bromo-2-(dimethoxymethyl)furo[3,2-b]pyridine
• Synonyms: 6-Bromo-2-(dimethoxymethyl)furo[3,2-b]pyridine; 6-Bromo-2-(dimethoxymethyl)furo[3,2-b]pyridine

Database IDs

• CAS Number: 1186311-21-6
• MDL Number: MFCD12922781
• PubChem SID: 162049715
• PubChem CID: 46737917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1439655
• LogD (pH = 7.4): 2.14398
• Log P: 2.1439803
• Molar Refractivity: 57.2187 cm^3
• Polarizability: 23.567175 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 - ADE001155

Other Notes
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