ethyl 3-amino-5-formyl-1-benzothiophene-2-carboxylate

• ChemBase ID: 54710
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(c(c2c(s1)ccc(c2)C=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)cc(cc2)C=O
• InChI: InChI=1S/C12H11NO3S/c1-2-16-12(15)11-10(13)8-5-7(6-14)3-4-9(8)17-11/h3-6H,2,13H2,1H3
• InChIKey: HVEYBGLQTFAKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-formyl-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-formyl-1-benzothiophene-2-carboxylate
• Synonyms: 3-Amino-2-(ethoxycarbonyl)-5-formylbenzo[b]thiophene; Ethyl 3-amino-5-formyl-1-benzothiophene-2-carboxylate; Ethyl 3-amino-5-formylbenzo[b]thiophene-2-carboxylate 95+%; Ethyl 3-amino-5-formyl-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD18803525
• PubChem SID: 162059473
• PubChem CID: 53396434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8755713
• LogD (pH = 7.4): 2.8755713
• Log P: 2.8755713
• Molar Refractivity: 67.2405 cm^3
• Polarizability: 25.8045 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%