ethyl 4-amino-3-methylthieno[2,3-c][1,2]thiazole-5-carboxylate

• ChemBase ID: 40954
• Molecular Formular: C9H10N2O2S2
• Molecular Mass: 242.3179
• Monoisotopic Mass: 242.01836957
• SMILES: c1(c(c2c(s1)nsc2C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)c(sn2)C
• InChI: InChI=1S/C9H10N2O2S2/c1-3-13-9(12)7-6(10)5-4(2)15-11-8(5)14-7/h3,10H2,1-2H3
• InChIKey: WRIWXKCVJAGUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-methylthieno[2,3-c][1,2]thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-3-methylthieno[2,3-c][1,2]thiazole-5-carboxylate
• Synonyms: Ethyl 4-amino-3-methylthieno[2,3-c]isothiazole-5-carboxylate; ethyl 4-amino-3-methylthieno[2,3-c][1,2]thiazole-5-carboxylate

Database IDs

• CAS Number: 82000-54-2
• MDL Number: MFCD00139775
• PubChem SID: 162045717
• PubChem CID: 2763729

CALCULATED PROPERTIES

• Acid pKa: 19.892498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1460047
• LogD (pH = 7.4): 3.1460054
• Log P: 3.1460054
• Molar Refractivity: 61.6064 cm^3
• Polarizability: 22.906212 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C
• Hydrophobicity(logP): 3.128

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%