5-amino-1-benzofuran-2-carboxylic acid hydrochloride

• ChemBase ID: 258781
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1(oc2c(c1)cc(N)cc2)C(=O)O.Cl
• Canonical SMILES: Nc1ccc2c(c1)cc(o2)C(=O)O.Cl
• InChI: InChI=1S/C9H7NO3.ClH/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12;/h1-4H,10H2,(H,11,12);1H
• InChIKey: ZYYGHAVYEZEPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzofuran-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-amino-1-benzofuran-2-carboxylic acid hydrochloride
• Synonyms: 5-amino-1-benzofuran-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11840120
• PubChem SID: 164314691
• PubChem CID: 42962219

CALCULATED PROPERTIES

• Acid pKa: 2.8664927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.467744
• LogD (pH = 7.4): -2.5765684
• Log P: 0.20954487
• Molar Refractivity: 46.7332 cm^3
• Polarizability: 18.18324 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%