AG0013F6

1375064-52-0 | 3-Isoxazolecarboxylic acid, 5-(4-carboxyphenyl)-, 3-methyl ester

AG0013F6

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CAS Number	1375064-52-0
Catalog Number	AG0013F6(AGN-PC-0WAM5J)
Chemical Name	3-Isoxazolecarboxylic acid, 5-(4-carboxyphenyl)-, 3-methyl ester
IUPAC Name	4-(3-methoxycarbonyl-1,2-oxazol-5-yl)benzoic acid
InChI	InChI=1S/C12H9NO5/c1-17-12(16)9-6-10(18-13-9)7-2-4-8(5-3-7)11(14)15/h2-6H,1H3,(H,14,15)
InChI Key	YGJBDODYBMPATP-UHFFFAOYSA-N
MDL Number	MFCD22192331
Molecular Formula	C12H9NO5
Molecular Weight	247.2036
SMILES	COC(=O)C1=NOC(=C1)C1=CC=C(C=C1)C(O)=O
Synonyms	4-[3-(Methoxycarbonyl)-5-isoxazolyl]benzoic Acid, 1375064-52-0, KS-00000CPU, 6065AJ, MFCD22192331, ZINC90513788, AKOS025404338, TRA0000332, AS-32238, SY015170, TC-307612, MFCD22192331 (95%), Z-4288, 4-[3-(Methoxycarbonyl)-5-isoxazolyl]benzoicAcid, 4-(3-methoxycarbonyl-1,2-oxazol-5-yl)benzoic acid, 4-[3-(Methoxycarbonyl)-1,2-oxazol-5-yl]benzoic acid, 3-Isoxazolecarboxylic acid, 5-(4-carboxyphenyl)-, 3-methyl ester, C12H9NO5, 20780-74-9,

Complexity	324
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	247.048g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	247.206g/mol
Monoisotopic Mass	247.048g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	89.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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