Bendazac

The Bendazac, with the CAS registry number 20187-55-7, is also known as Bendazac. It belongs to the product category of pharmacetical. Its EINECS registry number is 243-569-2. This chemical's molecular formula is C₁₆H₁₄N₂O₃ and molecular weight is 282.29. What's more, its IUPAC name is called 2-(1-Benzylindazol-3-yl)oxyacetic acid. Bendazac is a non-steroidal anti-inflammatory drug used for joint and muscular pain.

Physical properties about Bendazac are: (1)ACD/LogP: 2.833; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.07; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.35 Å²; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 78.739 cm³; (15)Molar Volume: 221.215 cm³; (16)Polarizability: 31.215×10^-24cm³; (17)Surface Tension: 51.326 dyne/cm; (18)Density: 1.276 g/cm³; (19)Flash Point: 261.12 °C; (20)Enthalpy of Vaporization: 81.963 kJ/mol; (21)Boiling Point: 508.151 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of Bendazac: it is used to produce other chemicals. For example, it can react with 11,17,21-trihydroxy-pregn-4-ene-3,20-dione to get Bendacort. The reaction occurs with reagents dimethylaminopiridine, dicyclohexylcarbodiimide and solvent CH₂Cl₂ at ambient temperature. The reaction time is 4 hours. The yield is 50 %.

 

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)COc2nn(c1ccccc12)Cc3ccccc3
(2) InChI: InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
(3) InChIKey: BYFMCKSPFYVMOU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	339mg/kg (339mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 10, Pg. 884, 1979.
mouse	LD50	intravenous	380mg/kg (380mg/kg)		"Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 161, 1989.
mouse	LD50	oral	1105mg/kg (1105mg/kg)		"Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 161, 1989.
mouse	LD50	subcutaneous	406mg/kg (406mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 10, Pg. 884, 1979.
rat	LD50	intraperitoneal	319mg/kg (319mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 10, Pg. 884, 1979.
rat	LD50	intravenous	304mg/kg (304mg/kg)		"Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 161, 1989.
rat	LD50	oral	1200mg/kg (1200mg/kg)		"Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 161, 1989.
rat	LD50	subcutaneous	714mg/kg (714mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 10, Pg. 884, 1979.