The 2-Pyridinecarboxylicacid, 5-ethyl-, with the CAS registry number 770-08-1, has the systematic name and IUPAC name of 5-ethylpyridine-2-carboxylic acid. It is a kind of brown solid, and belongs to the following product categories: Carboxylicacid; Glycinescaffold; Pharmacetical; API intermediates; Aromatics Compounds; Aromatics; Heterocycles; Pyridines. And the molecular formula of the chemical is C8H9NO2.
The characteristics of 2-Pyridinecarboxylicacid, 5-ethyl- are as followings: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -2.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.45; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 40.82 cm3; (15)Molar Volume: 128 cm3; (16)Polarizability: 16.18×10-24cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 139 °C; (20)Enthalpy of Vaporization: 57.73 kJ/mol; (21)Boiling Point: 306.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00034 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ncc(cc1)CC
(2)InChI: InChI=1/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)
(3)InChIKey: SHCDHIRSCJOUBW-UHFFFAOYAP
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 125mg/kg (125mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 17, Pg. 2377, 1969. |
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