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Cas Database |
| Name |
Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate |
EINECS | 606-886-0 |
| CAS No. | 2199-59-9 | Density | 1.173 g/cm3 |
| PSA | 59.16000 | LogP | 1.62070 |
| Solubility | N/A | Melting Point |
164.0 to 168.0 °C |
| Formula | C10H13NO3 | Boiling Point | 358.4 °C at 760 mmHg |
| Molecular Weight | 195.218 | Flash Point | 170.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
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Hazard Symbols |
 Xi
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| Synonyms |
Pyrrole-3-carboxylicacid, 5-formyl-2,4-dimethyl-, ethyl ester (6CI,7CI,8CI);2,4-Dimethyl-3-ethoxycarbonyl-5-formylpyrrole;4-Ethoxycarbonyl-3,5-dimethylpyrrole-2-carboxaldehyde;5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester;Ethyl2,4-dimethyl-5-formylpyrrole-3-carboxylate;Ethyl2-formyl-3,5-dimethylpyrrole-4-carboxylate;Ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylate;NSC 13426; |
Article Data | 56 |
Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate Specification
The IUPAC name of this chemcial is ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate. With the CAS registry number 2199-59-9, it is also named as 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester. The product's categories are Pharmaceutial Intermediates; Pharmacetical; Pyrrole & Pyrrolidine & Pyrroline; Intermediate of Sunitinib Malate.
The other characteristics of Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate can be summarized as: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 75.14; (6)ACD/BCF (pH 7.4): 75.14; (7)ACD/KOC (pH 5.5): 766.2; (8)ACD/KOC (pH 7.4): 766.2; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.3 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 53.49 cm3; (15)Molar Volume: 166.3 cm3; (16)Polarizability: 21.2×10-24 cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.173 g/cm3; (19)Flash Point: 170.5 °C; (20)Enthalpy of Vaporization: 60.38 kJ/mol; (21)Boiling Point: 358.4 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1c(c(C(=O)OCC)c(n1)C)C
2. InChI:InChI=1/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
3. InChIKey:GDISALBEIGGPER-UHFFFAOYAY
4. Std. InChI:InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
5. Std. InChIKey:GDISALBEIGGPER-UHFFFAOYSA-N
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