-
Name
4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
- EINECS
- CAS No. 5442-91-1
- Article Data19
- CAS DataBase
- Density 1.262 g/cm3
- Solubility
- Melting Point 202 °C (decomp)
- Formula C10H13NO4
- Boiling Point 424.6 °C at 760 mmHg
- Molecular Weight 211.218
- Flash Point 210.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 4-ethyl ester;
- PSA 79.39000
- LogP 1.50640
4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid Specification
The 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid, with the CAS registry number 5442-91-1, is also known as NSC13427. It belongs to the product category of API intermediates. This chemical's molecular formula is C10H13NO4 and molecular weight is 211.21452. Its IUPAC name is called 4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
Physical properties of 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid: (1)ACD/LogP: 2.65; (2)ACD/LogD (pH 5.5): 1.6; (3)ACD/BCF (pH 5.5): 5.38; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 58.19; (6)ACD/KOC (pH 7.4): 1.26; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.554; (11)Molar Refractivity: 53.67 cm3; (12)Molar Volume: 167.2 cm3; (13)Surface Tension: 51.9 dyne/cm; (14)Density: 1.262 g/cm3; (15)Flash Point: 210.6 °C; (16)Enthalpy of Vaporization: 71.59 kJ/mol; (17)Boiling Point: 424.6 °C at 760 mmHg; (18)Vapour Pressure: 5.76E-08 mmHg at 25°C.
Uses of 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid: it can be used to produce 2,4-dimethyl-pyrrole-3-carboxylic acid ethyl ester at temperature of 130 °C. This reaction will need reagent N2H4+H2O.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=C(NC(=C1C)C(=O)O)C
(2)InChI: InChI=1S/C10H13NO4/c1-4-15-10(14)7-5(2)8(9(12)13)11-6(7)3/h11H,4H2,1-3H3,(H,12,13)
(3)InChIKey: DXKYHAPIBYYLJR-UHFFFAOYSA-N
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