ethyl 3-amino-5-chloro-1-benzofuran-2-carboxylate

• ChemBase ID: 29874
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: c1(ccc2c(c1)c(c(o2)C(=O)OCC)N)Cl
• Canonical SMILES: CCOC(=O)c1oc2c(c1N)cc(cc2)Cl
• InChI: InChI=1S/C11H10ClNO3/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5H,2,13H2,1H3
• InChIKey: VKKDUUXDTANQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-chloro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-chloro-1-benzofuran-2-carboxylate
• Synonyms: Ethyl 3-amino-5-chlorobenzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD00454352
• PubChem SID: 160993181
• PubChem CID: 617363

CALCULATED PROPERTIES

• Acid pKa: 19.214153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.837774
• LogD (pH = 7.4): 2.837774
• Log P: 2.837774
• Molar Refractivity: 61.0557 cm^3
• Polarizability: 24.004356 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%