5-Methyl-2-phenyloxazole-4-carboxylic Acid Methyl Ester - CAS 100063-41-0

Name: 5-Methyl-2-phenyloxazole-4-carboxylic Acid Methyl Ester
Brand: BOC Sciences
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Catalog:	BB060173
Product Name:	5-Methyl-2-phenyloxazole-4-carboxylic Acid Methyl Ester
CAS:	100063-41-0
Synonyms:	methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate; 5-Methyl-2-phenyloxazole-4-carboxylic Acid Methyl Ester; 4-Oxazolecarboxylic acid, 5-methyl-2-phenyl-, methyl ester; 5-methyl-2-phenyl-oxazole-4-carboxylic acid methyl ester; METHYL 5-METHYL-2-PHENYLOXAZOLE-4-CARBOXYLATE

Technical Data

IUPAC Name:	methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
Description:	5-Methyl-2-phenyloxazole-4-carboxylic Acid Methyl Ester is an intermediate used to prepare 2-Phenyl-5-methyloxazole-4-carboxylic Acid (P336070) which is a building block used to prepare oxazole transthyretin amyloidogenesis inhibitors. 2-Phenyl-5-methyloxazole-4-carboxylic Acid is also used to synthesize inhibitors of HldE kinase as Gram-negative antivirulence drugs.
Molecular Weight:	217.22
Molecular Formula:	C12H11NO3
Canonical SMILES:	CC1=C(N=C(O1)C2=CC=CC=C2)C(=O)OC
InChI:	InChI=1S/C12H11NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3
InChI Key:	ZFEAGDOIQORQNY-UHFFFAOYSA-N
References:	Razavi, H., et al. Bioorg. Med. Chem. Lett., 15, 1075 (2005); Desroy, N., et al. Bioorg. Med. Chem., 17, 1276 (2009).

Complexity:	251
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.07389321
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.07389321
Rotatable Bond Count:	3
Topological Polar Surface Area:	52.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6