ethyl 2-amino-4-methylthiophene-3-carboxylate

• ChemBase ID: 57698
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(scc1C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1C
• InChI: InChI=1S/C8H11NO2S/c1-3-11-8(10)6-5(2)4-12-7(6)9/h4H,3,9H2,1-2H3
• InChIKey: ILYCZKOBLRJJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methylthiophene-3-carboxylate
• Synonyms: 2-Amino-4-methylthiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-methylthiophene-3-carboxylate; Ethyl 2-amino-4-methylthiophene-3-carboxylate; 2-Amino-3-(ethoxycarbonyl)-4-methylthiophene; 2-氨基-4-甲基噻吩-3-羧酸乙酯

Database IDs

• CAS Number: 43088-42-2
• EC Number: 000-000-0
• MDL Number: MFCD00051669
• Beilstein Number: 1366073
• PubChem SID: 162062461
• PubChem CID: 521132

CALCULATED PROPERTIES

• Acid pKa: 17.889467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.614464
• LogD (pH = 7.4): 2.614464
• Log P: 2.614464
• Molar Refractivity: 48.8392 cm^3
• Polarizability: 18.20071 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83°C; 82-84°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98+%