ethyl 2-amino-4-methyl-5-(propanoyloxy)thiophene-3-carboxylate

• ChemBase ID: 295543
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: CCC(=O)Oc1c(c(c(s1)N)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)OC(=O)CC
• InChI: InChI=1S/C11H15NO4S/c1-4-7(13)16-11-6(3)8(9(12)17-11)10(14)15-5-2/h4-5,12H2,1-3H3
• InChIKey: NHOSPKZYZRKNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-5-(propanoyloxy)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-5-(propanoyloxy)thiophene-3-carboxylate
• Synonyms: 2-Amino-3,5-dicarbethoxy-4-methylthiophene; 2-Amino-4-methylthiophene-3,5-dicarboxylic acid diethyl ester; Diethyl 2-amino-4-methylthiophene-3,5-dicarboxylate; 2-氨-4-甲基噻吩-3,5-二羧酸二乙酯

Database IDs

• CAS Number: 4815-30-9
• EC Number: 225-388-0
• MDL Number: MFCD00005450
• PubChem SID: 180681074
• PubChem CID: 42552764

CALCULATED PROPERTIES

• Acid pKa: 17.516102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0882568
• LogD (pH = 7.4): 3.0882568
• Log P: 3.0882568
• Molar Refractivity: 63.7584 cm^3
• Polarizability: 24.551014 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%