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1H-Pyrazole-4-aceticacid, 3-(4-chlorophenyl)-1-phenyl-, calcium salt (2:1)

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1H-Pyrazole-4-aceticacid, 3-(4-chlorophenyl)-1-phenyl-, calcium salt (2:1)

EINECS 278-322-8
CAS No. 75821-71-5 Density
Solubility Melting Point
Formula C34H24CaCl2N4O4 Boiling Point 525.1 °C at 760 mmHg
Molecular Weight 663.56276 Flash Point 271.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 75821-71-5 (1H-Pyrazole-4-aceticacid, 3-(4-chlorophenyl)-1-phenyl-, calcium salt (2:1)) Hazard Symbols
Synonyms

1H-Pyrazole-4-aceticacid, 3-(4-chlorophenyl)-1-phenyl-, calcium salt (9CI);Argun L;Irritren;Lonazolac calcium;SNK 874;

 

1H-Pyrazole-4-aceticacid, 3-(4-chlorophenyl)-1-phenyl-, calcium salt (2:1) Specification

The 1H-Pyrazole-4-aceticacid, 3-(4-chlorophenyl)-1-phenyl-, calcium salt (2:1), with the CAS registry number 75821-71-5, is also known as Lonazolac calcium. Its EINECS registry number is 278-322-8. This chemical's molecular formula is C34H24CaCl2N4O4 and molecular weight is 663.56276. What's more, its IUPAC name is 2-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]acetic acid.

Physical properties about 1H-Pyrazole-4-aceticacid, 3-(4-chlorophenyl)-1-phenyl-, calcium salt (2:1): (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 30.95; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 160.52; (8)ACD/KOC (pH 7.4): 2.84; (9)#H bond acceptors: 4; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.12 Å2; (13)Flash Point: 271.4 °C; (14)Enthalpy of Vaporization: 84.12 kJ/mol; (15)Boiling Point: 525.1 °C at 760 mmHg; (16)Vapour Pressure: 7.46E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Ca+2].[O-]C(=O)Cc2cn(nc2c1ccc(Cl)cc1)c3ccccc3.[O-]C(=O)Cc1cn(nc1c2ccc(Cl)cc2)c3ccccc3
(2)InChI: InChI=1/2C17H13ClN2O2.Ca/c2*18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15;/h2*1-9,11H,10H2,(H,21,22);/q;;+2/p-2
(3)InChIKey: CAQGVXNKMLYRMF-NUQVWONBAB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 790mg/kg (790mg/kg)   Medicamentos de Actualidad. Vol. 18, Pg. 180, 1982.
mouse LD50 oral 670mg/kg (670mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 655, 1981.
rabbit LD50 oral 650mg/kg (650mg/kg)   Medicamentos de Actualidad. Vol. 18, Pg. 180, 1982.
rat LD50 oral 845mg/kg (845mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 655, 1981.

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