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81075-14-1
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Basic Information
CAS No.: 81075-14-1
Name: 6-Chloro-4-oxyimino-1-propionyl-1,2,3,4-tetrahydroquinoline
Molecular Structure:
Molecular Structure of 81075-14-1 (6-Chloro-4-oxyimino-1-propionyl-1,2,3,4-tetrahydroquinoline)
Formula: C12H13ClN2O2
Molecular Weight: 252.70
Synonyms: 4(1H)-Quinolinone,6-chloro-2,3-dihydro-1- (1-oxopropyl)-,4-oxime;M 12285;6-Chloro-1-ethylcarbonyl-4-oxyimino-1,2,3,4-tetrahydroquinoline;4(1H)-Quinolinone, 2,3-dihydro-6-chloro-1-(1-oxopropyl)-, 4-oxime;
Density: 1.34 g/cm3
Boiling Point: 521.4 °C at 760 mmHg
Flash Point: 269.2 °C
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  • 2,3-Dihydro-6-chloro-1-(1-oxopropyl)-4(1H)-quinolinone 4-oxime

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Specification

The 2,3-Dihydro-6-chloro-1-(1-oxopropyl)-4(1H)-quinolinone 4-oxime with CAS registry number of 81075-14-1 is also known as 6-Chloro-1-ethylcarbonyl-4-oxyimino-1,2,3,4-tetrahydroquinoline. The systematic name is 4(1H)-Quinolinone, 2,3-dihydro-6-chloro-1-(1-oxopropyl)-, 4-oxime. In addition, the formula is C12H13ClN2O2 and the molecular weight is 252.70.

Physical properties about 2,3-Dihydro-6-chloro-1-(1-oxopropyl)-4(1H)-quinolinone 4-oxime are: (1)ACD/LogP: 2.06; (2)ACD/LogD (pH 5.5): 2.06; (3)ACD/LogD (pH 7.4): 2.06; (4)ACD/BCF (pH 5.5): 21.78; (5)ACD/BCF (pH 7.4): 21.77; (6)ACD/KOC (pH 5.5): 315.74; (7)ACD/KOC (pH 7.4): 315.71; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 65.87 cm3; (13)Molar Volume: 187.3 cm3; (14)Surface Tension: 48.6 dyne/cm; (15)Density: 1.34 g/cm3; (16)Flash Point: 269.2 °C; (17)Enthalpy of Vaporization: 83.66 kJ/mol; (18)Boiling Point: 521.4 °C at 760 mmHg; (19)Vapour Pressure: 1.06E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Clc2ccc1c(\C(=N\O)CCN1C(=O)CC)c2
2. InChI: InChI=1/C12H13ClN2O2/c1-2-12(16)15-6-5-10(14-17)9-7-8(13)3-4-11(9)15/h3-4,7,17H,2,5-6H2,1H3/b14-10+
3. InChIKey: ABELRHWKDXLRAR-GXDHUFHOBS
4. Std. InChI: InChI=1S/C12H13ClN2O2/c1-2-12(16)15-6-5-10(14-17)9-7-8(13)3-4-11(9)15/h3-4,7,17H,2,5-6H2,1H3/b14-10+
5. Std. InChIKey: ABELRHWKDXLRAR-GXDHUFHOSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3950mg/kg (3950mg/kg)   Drugs under Experimental and Clinical Research. Vol. 7, Pg. 823, 1981.