AG00D848

517870-22-3 | 5-Tert-Butyl-Isoxazole-3-Carboxylic Acid Methyl Ester

AG00D848

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CAS Number	517870-22-3
Catalog Number	AG00D848(AGN-PC-0LBD8I)
Chemical Name	5-Tert-Butyl-Isoxazole-3-Carboxylic Acid Methyl Ester
IUPAC Name	methyl 5-tert-butyl-1,2-oxazole-3-carboxylate
InChI	InChI=1S/C9H13NO3/c1-9(2,3)7-5-6(10-13-7)8(11)12-4/h5H,1-4H3
InChI Key	CQDWJFBDDMURCZ-UHFFFAOYSA-N
MDL Number	MFCD03778975
Molecular Formula	C9H13NO3
Molecular Weight	183.2044
SMILES	COC(=O)C1=NOC(=C1)C(C)(C)C
Synonyms	517870-22-3, Methyl 5-(tert-butyl)isoxazole-3-carboxylate, Methyl-5-tert-butyl-3isoxazolecarboxylate, methyl 5-tert-butyl-1,2-oxazole-3-carboxylate, Methyl 5-tert-butylisoxazole-3-carboxylate, AK-35431, 5-TERT-BUTYL-ISOXAZOLE-3-CARBOXYLIC ACID METHYL ESTER, AC1NAI3T, CTK4J4836, KS-00000HCA, DTXSID80403434, MIX-0597, ZINC4235111, ZX-BK001897, ANW-50349, BBL021340, FCH848065, MFCD03778975, STK894052, AKOS005144325, DS-0888, MCULE-7284849551, AJ-49220, BR-35431, AB0025235, AX8157853, TR-036948, 4CH-007840, CS-0042998, FT-0647862, ST24031123, W6660, S-5721, C9H13NO3, ZINC04235111, CID4452300,

Complexity	198
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	183.09g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	183.207g/mol
Monoisotopic Mass	183.09g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	52.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number