ethyl 2-amino-1-benzothiophene-3-carboxylate

• ChemBase ID: 71483
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(c(sc2c1cccc2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1cccc2
• InChI: InChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
• InChIKey: XNASJEQIJMDBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-1-benzothiophene-3-carboxylate

Database IDs

• CAS Number: 7311-95-7
• MDL Number: MFCD00102506
• PubChem SID: 162037066
• PubChem CID: 699464

CALCULATED PROPERTIES

• Acid pKa: 17.301691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1966255
• LogD (pH = 7.4): 3.1966255
• Log P: 3.1966255
• Molar Refractivity: 60.0323 cm^3
• Polarizability: 23.901403 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.776

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%