Home Carboxys 1H-Imidazole-1-carboxylic acid, 4-formyl-, 1,1-dimethylethyl ester

1H-Imidazole-1-carboxylic acid, 4-formyl-, 1,1-dimethylethyl ester

CAS No.:
89525-40-6
Catalog Number:
AG00407C
Molecular Formula:
C9H12N2O3
Molecular Weight:
196.2032
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Product Description
Catalog Number:
AG00407C
Chemical Name:
1H-Imidazole-1-carboxylic acid, 4-formyl-, 1,1-dimethylethyl ester
CAS Number:
89525-40-6
Molecular Formula:
C9H12N2O3
Molecular Weight:
196.2032
MDL Number:
MFCD09264061
IUPAC Name:
tert-butyl 4-formylimidazole-1-carboxylate
InChI:
InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)11-4-7(5-12)10-6-11/h4-6H,1-3H3
InChI Key:
SMDTZPHHWJKGMW-UHFFFAOYSA-N
SMILES:
O=Cc1ncn(c1)C(=O)OC(C)(C)C
Properties
Complexity:
235  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.085g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.206g/mol
Monoisotopic Mass:
196.085g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Literature
Title Journal
tert-Butyl 4-formyl-1H-imidazole-1-carboxyl-ate. Acta crystallographica. Section E, Structure reports online 20100801
Properties