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Name |
1H-Pyrrole-3-propanoicacid, 5-formyl-2,4-dimethyl-, ethyl ester |
EINECS | N/A |
CAS No. | 21603-70-3 | Density | 1.128 g/cm3 |
PSA | 59.16000 | LogP | 1.93970 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H17NO3 | Boiling Point | 351.8 °C at 760 mmHg |
Molecular Weight | 223.272 | Flash Point | 166.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
3-(2-Ethoxycarbonylethyl)-2, 4-dimethyl-5-formylpyrrole; |
Article Data | 3 |
The 1H-Pyrrole-3-propanoicacid, 5-formyl-2, 4-dimethyl-, ethyl ester, with the CAS registry number of 21603-70-3, is also known as 3-(2-Ethoxycarbonylethyl)-2, 4-dimethyl-5-formylpyrrole. It belongs to the product category of Pharmacetical. In addition, this chemical's molecular formula is C12H17NO3 and molecular weight is 223.27. What's more, its IUPAC name is Ethyl 3-(5-formyl-2, 4-dimethyl-1H-pyrrol-3-yl)propanoate. When you are using this chemical, please be cautious that it may cause inflammation to the skin or other mucous membranes.
Physical properties about 1H-Pyrrole-3-propanoicacid, 5-formyl-2, 4-dimethyl-, ethyl ester are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.59; (6)ACD/BCF (pH 7.4): 24.62; (7)ACD/KOC (pH 5.5): 344.39; (8)ACD/KOC (pH 7.4): 344.73; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48.3 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 62.31 cm3; (15)Molar Volume: 197.7 cm3; (16)Polarizability: 24.7×10-24 cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.128 g/cm3; (19)Flash Point: 166.6 °C; (20)Enthalpy of Vaporization: 59.66 kJ/mol; (21)Boiling Point: 351.8 °C at 760 mmHg; (22)Vapour Pressure: 3.99E-05 mmHg at 25 °C.
You can still convert the following data into molecular structure:
(1) SMILES: O=Cc1c(c(c(n1)C)CCC(=O)OCC)C
(2) InChI: InChI=1/C12H17NO3/c1-4-16-12(15)6-5-10-8(2)11(7-14)13-9(10)3/h7,13H,4-6H2,1-3H3
(3) InChIKey: NECQDWYVPWLBTM-UHFFFAOYAS