AG002BV8

199003-22-0 | 1H-Pyrazole-1-carboxylic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester

AG002BV8

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CAS Number	199003-22-0
Catalog Number	AG002BV8(AGN-PC-01MJWU)
Chemical Name	1H-Pyrazole-1-carboxylic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 4-(hydroxymethyl)pyrazole-1-carboxylate
InChI	InChI=1S/C9H14N2O3/c1-9(2,3)14-8(13)11-5-7(6-12)4-10-11/h4-5,12H,6H2,1-3H3
InChI Key	CIPRBVVWJSJWBE-UHFFFAOYSA-N
MDL Number	MFCD24335255
Molecular Formula	C9H14N2O3
Molecular Weight	198.2191
SMILES	OCC=1C=NN(C1)C(=O)OC(C)(C)C
Synonyms	199003-22-0, 1-Boc-4-(hydroxymethyl)pyrazole, tert-Butyl 4-(hydroxymethyl)-1H-pyrazole-1-carboxylate, tert-butyl 4-(hydroxymethyl)pyrazole-1-carboxylate, SCHEMBL1844348, CIPRBVVWJSJWBE-UHFFFAOYSA-N, 5084AJ, BBL102849, MFCD24335255, STL556657, ZINC80317124, AKOS024258799, FCH1632017, SB21958, KS-0000089E, AK153932, AS-32248, SY023900, AJ-123838, CS-0048246, FT-0714503, Z-3463, MFCD24335255 (97+%), 1-(tert-butoxycarbonyl)-4-(hydroxymethyl)pyrazole, 1-(tert-butyloxycarbonyl)-4-(hydroxymethyl)pyrazole, 2-Methyl-2-propanyl 4-(hydroxymethyl)-1H-pyrazole-1-carboxylate, 1H-Pyrazole-1-carboxylic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester, C9H14N2O3,

Complexity	213
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	198.1g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	198.222g/mol
Monoisotopic Mass	198.1g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	64.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

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

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