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

• ChemBase ID: 243009
• Molecular Formular: C11H12ClNO2S
• Molecular Mass: 257.73648
• Monoisotopic Mass: 257.02772731
• SMILES: c1(sc2c(c1)cc(N)cc2)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cc2c(s1)ccc(c2)N.Cl
• InChI: InChI=1S/C11H11NO2S.ClH/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;/h3-6H,2,12H2,1H3;1H
• InChIKey: FYOHZTNBIRTITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13185121
• PubChem SID: 164298919
• PubChem CID: 69951760

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: 239 - 241°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%