{6-bromo-7-methoxyfuro[3,2-c]pyridin-2-yl}methanol

• ChemBase ID: 65695
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: n1c(c(c2c(c1)cc(o2)CO)OC)Br
• Canonical SMILES: COc1c(Br)ncc2c1oc(c2)CO
• InChI: InChI=1S/C9H8BrNO3/c1-13-8-7-5(3-11-9(8)10)2-6(4-12)14-7/h2-3,12H,4H2,1H3
• InChIKey: XDQSVJUQVZJQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-bromo-7-methoxyfuro[3,2-c]pyridin-2-yl}methanol
• IUPAC Traditional name: {6-bromo-7-methoxyfuro[3,2-c]pyridin-2-yl}methanol
• Synonyms: (6-Bromo-7-methoxyfuro[3,2-c]pyridin-2-yl)methanol

Database IDs

• MDL Number: MFCD20487098
• PubChem SID: 162031434
• PubChem CID: 71299169

CALCULATED PROPERTIES

• Acid pKa: 13.591144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88395023
• LogD (pH = 7.4): 0.88395125
• Log P: 0.88395154
• Molar Refractivity: 54.3638 cm^3
• Polarizability: 21.733952 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false