Basic information
- CAS
23785-21-9- Standard SMILES
CCOC(=O)c1cnc[nH]1- InChIKey
KLWYPRNPRNPORS-UHFFFAOYSA-N- Molecular formula
- C6H8N2O2
- Average molar mass
- 140.14 g/mol
- Monoisotopic mass
- 140.0585775
Overview
structure given in first source
Names & identifiers
- Preferred name
- Ethyl 4(5)-imidazolecarboxylate
- IUPAC
- ethyl 1H-imidazole-5-carboxylate
- English name
- Ethyl imidazole-4-carboxylate
- Molecular formula
- C6H8N2O2
- Molecular weight
- 140.14
Names & synonyms
23785-21-9Ethyl 1H-imidazole-4-carboxylateEthyl 4(5)-imidazolecarboxylate1H-Imidazole-4-carboxylic acid, ethyl esterC-751NIC7LR0ZONNSC-191283C 751 (PHARMACEUTICAL)DTXSID60178471RefChem:138722DTXCID90100962800-612-5
Show more names
4-Imidazolecarboxylic Acid Ethyl EsterRARECHEM AL BI 0762Ethyl iMidazol-4-carboxylate4-(Ethoxycarbonyl)-1H-imidazole
Ethyl imidazole-4-carboxylateEthyl 1H-imidazole-5-carboxylateEthyl 4-imidazolecarboxylate4-CARBETHOXYIMIDAZOLEEtomidate impurity 9Imidazole-4-carboxylic acid ethyl ester1H-Imidazole-4-carboxylic acid ethyl esterMFCD02646639
Database identifiers
- CAS
23785-21-9- PubChem CID
- 99170
- DTXSID
DTXSID60178471- ChEMBL
CHEMBL4303392- UNII
- NIC7LR0ZON
- EC Number
- 800-612-5
- Nikkaji
- J2.797.940H
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Melting point
- 160 · 160-162
- Boiling point
- 319.5 · 319.5±15.0 °C(Predicted)
- Density
- 1.214 · 1.214±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 11.04 · 11.04±0.10(Predicted)
- color
- White
- Water Solubility
- Soluble in dimethyl sulfoxide and methanol. Slightly soluble in water.
- λmax
- 234 nm · 234nm(CH3CN)(lit.)
- InChI
- InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-4-8-5/h3-4H,2H2,1H3,(H,7,8)
- InChIKey
- KLWYPRNPRNPORS-UHFFFAOYSA-N
- SMILES
- C1NC(C(OCC)=O)=CN=1
- CAS DataBase Reference
- 23785 · 23785-21-9
- FDA UNII
- 7 LR0ZON · NIC7LR0ZON
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · WGK 3
- Hazard Note
- Irritant
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesA ring-substituted-1H-imidazole-4-carboxylic acid derivative, that is shown to act as a new class of anti-tuberculosis agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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