CAS 3304-70-9 | Dimethyl 4,5-imidazoledicarboxylate | CAS Number 3304-70-9

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3304-70-9 | Dimethyl 4,5-imidazoledicarboxylate

CAS No: 3304-70-9 Catalog No: AG003PLE MDL No:MFCD00051338

Product Description

Catalog Number:

AG003PLE

Chemical Name:

Dimethyl 4,5-imidazoledicarboxylate

CAS Number:

3304-70-9

Molecular Formula:

C7H8N2O4

Molecular Weight:

184.1494

MDL Number:

MFCD00051338

IUPAC Name:

dimethyl 1H-imidazole-4,5-dicarboxylate

InChI:

InChI=1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)

InChI Key:

CUIWFAXEALIQJS-UHFFFAOYSA-N

SMILES:

COC(=O)c1[nH]cnc1C(=O)OC

Properties

Complexity:

219

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

184.048g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

184.151g/mol

Monoisotopic Mass:

184.048g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

81.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.4

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501