3-amino-1-benzofuran-2-carboxamide

• ChemBase ID: 113684
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)N
• Canonical SMILES: NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C9H8N2O2/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H2,11,12)
• InChIKey: FXOYSSLDDDZIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-amino-1-benzofuran-2-carboxamide
• Synonyms: 3-amino-1-benzofuran-2-carboxamide; 3-Aminobenzofuran-2-carboxamide; 3-氨基苯并呋喃-2-甲酰胺

Database IDs

• CAS Number: 54802-10-7
• MDL Number: MFCD00457147
• PubChem SID: 24882428; 162098861
• PubChem CID: 600546

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.7240847
• LogD (pH = 7.4): 0.7240847
• Log P: 0.7240847
• Molar Refractivity: 48.5554 cm^3
• Polarizability: 18.68172 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.956438
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.)
• Partition Coefficient: 0.221

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - 631523

Packaging
1, 5 g in glass bottle