methyl 4-bromo-7-methoxy-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 90085
• Molecular Formular: C10H9BrO5
• Molecular Mass: 289.07946
• Monoisotopic Mass: 287.96333539
• SMILES: O=C(c1c(c2c(c(c1)OC)OCO2)Br)OC
• Canonical SMILES: COC(=O)c1cc(OC)c2c(c1Br)OCO2
• InChI: InChI=1S/C10H9BrO5/c1-13-6-3-5(10(12)14-2)7(11)9-8(6)15-4-16-9/h3H,4H2,1-2H3
• InChIKey: LBTTXOWOLNELBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-7-methoxy-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: methyl 4-bromo-7-methoxy-2H-1,3-benzodioxole-5-carboxylate
• Synonyms: Methyl 4-bromo-7-methoxybenzo[d][1,3]dioxole-5-carboxylate; Methyl 2-bromo-3,4-methylenedioxy-5-methoxybenzoate

Database IDs

• CAS Number: 81474-46-6
• MDL Number: MFCD00792457
• PubChem SID: 162076940
• PubChem CID: 11449108

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2110376
• LogD (pH = 7.4): 2.2110376
• Log P: 2.2110376
• Molar Refractivity: 57.9362 cm^3
• Polarizability: 22.841131 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%