CAS 3304-70-9 1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester (HCID 76810)

Names & identifiers

Preferred name: 1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester
IUPAC: dimethyl 1H-imidazole-4,5-dicarboxylate
English name: Dimethyl 4,5-imidazoledicarboxylate
Molecular formula: C7H8N2O4
Molecular weight: 184.15

Names & synonyms

Dimethyl imidazole-4,5-dicarboxylateNSC 44628NSC 44693Imidazole-4,5-dicarboxylic acid, dimethyl ester1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl esterRefChem:4384103304-70-9DIMETHYL 4,5-IMIDAZOLEDICARBOXYLATEDimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid dimethyl ester4,5-dimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester

Show more names

AKOS AU36-M357Dimethyl 4,5-imidazoledicarboxylate 97%Dimethyl 4,5-imidazoledicarboxylate,98%4,5-dimethyl 1H-imidazole-4,5-dicarboxyImidazole-4,5-dicarboxylic acid=dimethylDimethyl1H-Imidazole-4,5-dicarboxylate>

MFCD00051338Dimethyl 4,5-imidazole-dicarboxylateImidazole-4, dimethyl esterF0391-00041H-Imidazole-4, dimethyl ester4,5-Imidazoledicarboxylic acid, dimethyl esterTimTec1_005020MLS000767417

Database identifiers

CAS: 3304-70-9
PubChem CID: 76810
DTXSID: DTXSID1062966
ChEMBL: CHEMBL2134742
EC Number: 692-746-4
Nikkaji: J421.670I

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 81.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 219

Experimental & physicochemical properties

Solubility>27.6 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 207 · 207-212 °C
Boiling point: 318.08 °C · 318.08°C (rough estimate)
Density: 1.454 · 1.4540 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Fine Crystalline Powder
pka: 8.41 · 8.41±0.10(Predicted)
color: White to light brown
InChI: 1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
SMILES: COC(=O)c1nc[nH]c1C(=O)OC
CAS DataBase Reference: 3304 · 3304-70-9(CAS DataBase Reference)
NIST Chemistry Reference: 4 · Dimethyl 4,5-imidazole-dicarboxylate(3304-70-9)
EPA Substance Registry System: 1 H-Imidazole-4,5-dicarboxylic · 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester (3304-70-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Risk Statements: 41 · 41
Safety Statements: 24 · 24/25-39-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29332900 · 29332900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29332900
risk_code: 41
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25-39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester: INACTIVE

Applications · 1 item

UsesDimethyl 1H-Imidazole-4,5-dicarboxylate is an intermediate used to prepare hedgehog signaling pathway inhibitors as antitumor agents. It is also used to synthesize imidazo[4,5-e][1,3]diazepine-4,8-diones with anti-hepatitis B and C virus activities in vitro.