methyl 3-amino-5-bromo-1-benzofuran-2-carboxylate

• ChemBase ID: 193790
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c1(c(c2c(o1)ccc(c2)Br)N)C(=O)OC
• Canonical SMILES: COC(=O)c1oc2c(c1N)cc(cc2)Br
• InChI: InChI=1S/C10H8BrNO3/c1-14-10(13)9-8(12)6-4-5(11)2-3-7(6)15-9/h2-4H,12H2,1H3
• InChIKey: OVAAPYPWGNIIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromo-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-bromo-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164249700
• PubChem CID: 906613

CALCULATED PROPERTIES

• Acid pKa: 19.233139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.645674
• LogD (pH = 7.4): 2.645674
• Log P: 2.645674
• Molar Refractivity: 59.1251 cm^3
• Polarizability: 23.12383 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds