CAS No.17737-65-4,Clonixin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17737-65-4
Name:	Clonixin
Article Data:	9

Formula:	C₁₃H₁₁ClN₂O₂
Molecular Weight:	262.696
Synonyms:	Nicotinicacid, 2-(3-chloro-o-toluidino)- (8CI);2-(2-Methyl-3-chloroanilino)nicotinicacid;2-(2'-Methyl-3'-chloro)-anilinonicotinic acid;2-(3-Chloro-2-methylanilino)-3-pyridinecarboxylic acid;2-(3-Chloro-2-methylanilino)nicotinic acid;CBA 93626;Chlonixin;Clonixicacid;Clonixine;NSC 335505;Sch 10304;
EINECS:	241-730-1
Density:	1.386 g/cm³
Melting Point:	233-235°
Boiling Point:	410.2 °C at 760 mmHg
Flash Point:	201.9 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36/37
PSA:	62.22000
LogP:	3.55820

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Specification

The IUPAC name of Clonixic acid is 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid. With the CAS registry number 17737-65-4, it is also named as 2-(2'-Methyl-3'-chloro)anilinonicotinic acid. The classification codes are Analgesic; Analgesics; Analgesics, Non-Narcotic; Anti-Inflammatory Agents; Anti-inflammatory agents, non-steroidal; Antirheumatic Agents; Drug / Therapeutic Agent; Peripheral Nervous System Agents; Reproductive Effect; Sensory System Agents.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 20.03; (6)ACD/BCF (pH 7.4): 3.32; (7)ACD/KOC (pH 5.5): 64.51; (8)ACD/KOC (pH 7.4): 10.7; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 70.36 cm³; (14)Molar Volume: 189.4 cm³; (15)Polarizability: 27.89×10^-24 cm³; (16)Surface Tension: 61.4 dyne/cm; (17)Enthalpy of Vaporization: 69.85 kJ/mol; (18)Vapour Pressure: 1.83E-07 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 4; (21)Exact Mass: 262.050905; (22)MonoIsotopic Mass: 262.050905; (23)Topological Polar Surface Area: 62.2; (24)Heavy Atom Count: 18; (25)Complexity: 301.

Uses of Clonixic acid: It is a non-steroidal anti-inflammatory drug. It also has analgesic, antipyretic, and platelet-inhibitory actions. It is used primarily in the treatment of chronic arthritic conditions and certain soft tissue disorders associated with pain and inflammation. In addition, it can react with 3-bromo-3H-isobenzofuran-1-one to get 2-[(2-metil-3-clorofenil)amino]-3-piridincarboxilato de ftalidilo. This reaction needs reagents triethylamine, sodium iodide and solvent acetone by heating. The reaction time is 2 hours. The yield is 82.3 %.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc2c(c(Nc1ncccc1C(=O)O)ccc2)C
2. InChI:InChI=1/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	198mg/kg (198mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 655, 1973.
mouse	LD50	oral	400mg/kg (400mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 655, 1973.
mouse	LD50	subcutaneous	263mg/kg (263mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 655, 1973.
rat	LD50	intraperitoneal	148mg/kg (148mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 655, 1973.
rat	LD50	oral	335mg/kg (335mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 655, 1973.
rat	LD50	subcutaneous	325mg/kg (325mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Oyo Yakuri. Pharmacometrics. Vol. 7, Pg. 655, 1973.