CAS No.198470-85-8,PARECOXIB SODIUM Suppliers

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Basic Information

Molecular Structure:
CAS No.:	198470-85-8
Name:	PARECOXIB SODIUM

Formula:	C₁₉H₁₈N₂O₄S. Na
Molecular Weight:	392.404
Synonyms:	Propanamide,N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (9CI);Parecoxib sodium;Rayzon;SC 69124A;
EINECS:	813-689-5
Melting Point:	273-275°C
Boiling Point:	538°Cat760mmHg
Flash Point:	279.2°C
PSA:	85.62000
LogP:	5.39680

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Specification

The Parecoxib sodium with cas registry number of 198470-85-8 also has other registry number 197502-82-2. It is also known as N-[4-(5-Methyl-3-phenylisoxazol-4-yl)phenylsulfonyl]propionamide sodium salt. Its systematic name is called sodium (1Z)-N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanimidate. And it IUPAC name is known as sodium [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl-propanoylazanide. This chemical is analgesic [cyclooxygenase [COX]-2 inhibitor] and anti-inflammatory.

The Physical properties about this chemical are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 279.2 °C; (13)Enthalpy of Vaporization: 85.79 kJ/mol; (14)Boiling Point: 538 °C at 760 mmHg; (15)Vapour Pressure: 2.09E-12 mmHg at 25°C。

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]\C(=N/S(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC;
(2)InChI: InChI=1/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1;
(3)InChIKey: HQPVVKXJNZEAFW-REWHXWOFAQ

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