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

• ChemBase ID: 43971
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(oc2c(c1)cc(N)cc2)C(=O)O
• Canonical SMILES: Nc1ccc2c(c1)cc(o2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)
• InChIKey: IIBKBXGCIDLMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-amino-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Amino-1-benzofuran-2-carboxylic acid; 5-Aminobenzofuran-2-carboxylic acid

Database IDs

• CAS Number: 42933-44-8
• MDL Number: MFCD11505019
• PubChem SID: 162048734
• PubChem CID: 22262728

CALCULATED PROPERTIES

• Acid pKa: 2.8665042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.467744
• LogD (pH = 7.4): -2.5765684
• Log P: 0.20953627
• 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

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%