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52237-38-4

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Basic Information
CAS No.: 52237-38-4
Name: 3-(1H-IMIDAZOL-4-YL)-PROPIONIC ACID ETHYL ESTER
Article Data: 11
Molecular Structure:
Molecular Structure of 52237-38-4 (3-(1H-IMIDAZOL-4-YL)-PROPIONIC ACID ETHYL ESTER)
Formula: C8H12N2O2
Molecular Weight: 168.195
Synonyms: 1H-Imidazole-4-propanoicacid, ethyl ester (9CI);Imidazole-4-propionic acid, ethyl ester (6CI);Ethylimidazole-4-propanoate;Ethyl imidazole-4-propionate;NSC 374126;ethyl 3-(1H-imidazol-5-yl)propanoate;
Density: 1.145 g/cm3
Boiling Point: 336.8 °C at 760 mmHg
Flash Point: 157.5 °C
PSA: 54.98000
LogP: 0.90540
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Specification

The 1H-Imidazole-5-propanoicacid, ethyl ester, with the CAS registry number 52237-38-4, has the systematic name of ethyl 3-(1H-imidazol-5-yl)propanoate. It is a kind of organics, and should be stord in the dry and cool environment. And the molecular formula of this chemical is C8H12N2O2.

The physical properties of 1H-Imidazole-5-propanoicacid, ethyl ester are as following: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.09; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 19.06; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 44.12 Å2; (12)Index of Refraction: 1.511; (13)Molar Refractivity: 43.99 cm3; (14)Molar Volume: 146.7 cm3; (15)Polarizability: 17.44×10-24cm3; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.145 g/cm3; (18)Flash Point: 157.5 °C; (19)Enthalpy of Vaporization: 58 kJ/mol; (20)Boiling Point: 336.8 °C at 760 mmHg; (21)Vapour Pressure: 0.000109 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CCc1cncn1
(2)InChI: InChI=1/C8H12N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)
(3)InChIKey: LWHFDBRSCJFSGR-UHFFFAOYAY