AG00539Z

78449-67-9 | 1,4-Dimethyl-1H-imidazole-5-carboxylic acid

AG00539Z

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CAS Number	78449-67-9
Catalog Number	AG00539Z(AGN-PC-0NJW3Y)
Chemical Name	1,4-Dimethyl-1H-imidazole-5-carboxylic acid
IUPAC Name	3,5-dimethylimidazole-4-carboxylic acid
InChI	InChI=1S/C6H8N2O2/c1-4-5(6(9)10)8(2)3-7-4/h3H,1-2H3,(H,9,10)
InChI Key	OPSKQGQJCODPET-UHFFFAOYSA-N
MDL Number	MFCD08063163
Molecular Formula	C6H8N2O2
Molecular Weight	140.1399
SMILES	O=C(C1=C(C)N=CN1C)O
Synonyms	1,4-Dimethyl-1H-imidazole-5-carboxylic acid, 78449-67-9, 3,5-dimethyl-3H-imidazole-4-carboxylic acid, 1H-Imidazole-5-carboxylic acid, 1,4-dimethyl-, 1,4-Dimethylimidazole-5-carboxylic Acid, SCHEMBL3054669, CTK2G5278, DTXSID60506851, OPSKQGQJCODPET-UHFFFAOYSA-N, 5020AJ, MFCD08063163, ZINC20445545, AKOS006286936, MCULE-2625001449, SB22835, WT81949, AS-50544, SY026697, MFCD08063163 (95%), 3,5-di methyl-3h-imidazole-4-carboxylic acid, 3,5-DIMETHYLIMIDAZOLE-4-CARBOXYLIC ACID, 1,4-Dimethyl-1H-imidazole-5-carboxylic acid, 95% (elemental analysis), C6H8N2O2, A-6850,

Complexity	149
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	140.059g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	140.142g/mol
Monoisotopic Mass	140.059g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	55.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number