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103765-33-9

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Basic Information
CAS No.: 103765-33-9
Name: 5-AMINO-3-METHYL-THIOPHENE-2,4-DICARBOXYLIC ACID DIMETHYL ESTER
Article Data: 1
Molecular Structure:
Molecular Structure of 103765-33-9 (5-AMINO-3-METHYL-THIOPHENE-2,4-DICARBOXYLIC ACID DIMETHYL ESTER)
Formula: C9H11NO4S
Molecular Weight: 229.257
Synonyms: 2,4-Thiophenedicarboxylicacid, 5-amino-3-methyl-, dimethyl ester (9CI);2-Amino-3,5-dicarbomethoxy-4-methylthiophene;
Density: 1.3±0.1 g/cm3
Melting Point: 142-143 °C
Boiling Point: 346.9±37.0 °C at 760 mmHg
Flash Point: 163.6±26.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 106.86000
LogP: 1.79310
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Specification

The IUPAC name of 2,4-Thiophenedicarboxylicacid, 5-amino-3-methyl-, 2,4-dimethyl ester is dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate. With the CAS registry number 103765-33-9, it is also named as 2-Amino-3,5-dicarbomethoxy-4-methylthiophene. In addition, its molecular formula is C9H11NO4S and molecular weight is 229.25.

The other characteristics of 2,4-Thiophenedicarboxylicacid, 5-amino-3-methyl-, 2,4-dimethyl ester can be summarized as: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.52; (6)ACD/BCF (pH 7.4): 40.52; (7)ACD/KOC (pH 5.5): 492.46; (8)ACD/KOC (pH 7.4): 492.46; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 84.08 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 57.24 cm3; (15)Molar Volume: 173.2 cm3; (16)Polarizability: 22.69×10-24cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.323 g/cm3; (19)Flash Point: 163.6 °C; (20)Melting Point: 142-143°C; (21)Enthalpy of Vaporization: 59.11 kJ/mol; (22)Boiling Point: 346.9 °C at 760 mmHg; (23)Vapour Pressure: 5.59E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c1c(c(sc1N)C(=O)OC)C
(2)InChI: InChI=1/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3
(3)InChIKey: JNLHLSOENLVUIJ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3
(5)Std. InChIKey: JNLHLSOENLVUIJ-UHFFFAOYSA-N