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

• ChemBase ID: 42483
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(sc2c(c1)cc(N)cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(s1)ccc(c2)N
• InChI: InChI=1S/C11H11NO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3
• InChIKey: CHFISKGSWVIUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-benzothiophene-2-carboxylate
• Synonyms: Ethyl 5-amino-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 25785-10-8
• MDL Number: MFCD02947283
• PubChem SID: 162047246
• PubChem CID: 2764450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.507923
• LogD (pH = 7.4): 2.5130038
• Log P: 2.513069
• Molar Refractivity: 60.6565 cm^3
• Polarizability: 23.911482 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 92 - 95 °C; 92-95°C
• Hydrophobicity(logP): 2.84

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%