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

• ChemBase ID: 258292
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1(oc2c(c1)cccc2N)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cc2c(o1)c(N)ccc2.Cl
• InChI: InChI=1S/C9H7NO3.ClH/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6;/h1-4H,10H2,(H,11,12);1H
• InChIKey: DEIYCGMUKINJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1-benzofuran-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 7-amino-1-benzofuran-2-carboxylic acid hydrochloride
• Synonyms: 7-amino-1-benzofuran-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11839751
• PubChem SID: 164314202
• PubChem CID: 42961320

CALCULATED PROPERTIES

• Acid pKa: 3.173493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4265162
• LogD (pH = 7.4): -2.569916
• Log P: 0.78449774
• Molar Refractivity: 46.7332 cm^3
• Polarizability: 18.18751 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%