methyl 5-amino-1-benzofuran-2-carboxylate hydrochloride

• ChemBase ID: 258744
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(oc2c(c1)cc(N)cc2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc2c(o1)ccc(c2)N.Cl
• InChI: InChI=1S/C10H9NO3.ClH/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9;/h2-5H,11H2,1H3;1H
• InChIKey: COGPHTXDHIIUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1-benzofuran-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-amino-1-benzofuran-2-carboxylate hydrochloride
• Synonyms: methyl 5-amino-1-benzofuran-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11857868
• PubChem SID: 164314654
• PubChem CID: 43810805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2242713
• LogD (pH = 7.4): 1.226888
• Log P: 1.2269213
• Molar Refractivity: 51.5023 cm^3
• Polarizability: 20.272041 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 1.826

Product Information

• Purity: 95%