2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid - CAS 20187-55-7

Name: 2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB015700
Product Name:	2-(1-Benzyl-1H-indazol-3-yloxy)acetic Acid
CAS:	20187-55-7
Synonyms:	2-[[1-(phenylmethyl)-3-indazolyl]oxy]acetic acid; 2-(1-benzylindazol-3-yl)oxyacetic acid
Application:	Anti-Inflammatory Agents, Non-Steroidal

Technical Data

IUPAC Name:	2-(1-benzylindazol-3-yl)oxyacetic acid
Description:	Bendazac is a non-steroidal anti-inflammatory drug (NSAID) used for joint and muscular pain, which is also known as AF-983 (an anticataract drug). It was found to inhibit only reversible and irreversible xanthine oxidase. Bendazac also inhibits the denaturing of proteins.
Molecular Weight:	282.29
Molecular Formula:	C16H14N2O3
Canonical SMILES:	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O
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)
InChI Key:	BYFMCKSPFYVMOU-UHFFFAOYSA-N
Boiling Point:	508.2±35.0 °C at 760 mmHg (Predicted)
Melting Point:	160-163 °C
Purity:	≥ 98 %
Density:	1.27 g/cm³
Solubility:	DMSO (Slightly), Methanol (Slightly, Heated)
Appearance:	White solid
LogP:	2.54800

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
28108177	20170301	Discriminating between adaptive and carcinogenic liver hypertrophy in rat studies using logistic ridge regression analysis of toxicogenomic data: The mode of action and predictive models	Toxicology and applied pharmacology
24464804	20140401	High daily dose and being a substrate of cytochrome P450 enzymes are two important predictors of drug-induced liver injury	Drug metabolism and disposition: the biological fate of chemicals
22194678	20111201	Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps)	PLoS computational biology
20223660	20100401	Synthesis and biological evaluations of novel bendazac lysine analogues as potent anticataract agents	Bioorganic & medicinal chemistry letters
19384010	20090501	Advances in pharmacological strategies for the prevention of cataract development	Indian journal of ophthalmology

Complexity:	357
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.10044231
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	282.10044231
Rotatable Bond Count:	5
Topological Polar Surface Area:	64.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1