Methyl 1H-imidazole-5-carboxylate
Basic information
- CAS
17325-26-7- Standard SMILES
COC(=O)c1cnc[nH]1- InChIKey
DVLGIQNHKLWSRU-UHFFFAOYSA-N- Molecular formula
- C5H6N2O2
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.04292744
Names & identifiers
- Preferred name
- Methyl 1H-imidazole-5-carboxylate
- IUPAC
- methyl 1H-imidazole-5-carboxylate
- English name
- Methyl 4-imidazolecarboxylate
- Molecular formula
- C5H6N2O2
- Molecular weight
- 126.11
Names & synonyms
Methyl 1H-Imidazole-5-CarboxylateRefChem:812813626-673-617325-26-7Methyl 4-imidazolecarboxylateMethyl 1H-imidazole-4-carboxylateMethyl imidazole-4-carboxylateMFCD002165841H-Imidazole-4-carboxylic acid, methyl ester1H-imidazole-4-carboxylic acid methyl ester3H-Imidazole-4-carboxylic acid methyl ester1H-Imidazole-5-carboxylic Acid Methyl Ester
Show more names
RARECHEM AL BF 07621H-IMidazole-5-carboxylic acid, Methyl esterMethyl 4-imidazolMethyl 4-iMidazolecaMethyle4-imidazolecarboxylate
methyl 3h-imidazole-4-carboxylateMETHYL-4-IMIDAZOLECARBOXYLATEMFCD05666207Imidazole-4-carboxylic acid, methyl esterA1IIB4-Methoxycarbonylimidazole4-(Methoxycarbonyl)imidazoleSCHEMBL69204
Database identifiers
- CAS
17325-26-7- PubChem CID
- 565661
- DTXSID
DTXSID50340564- ChEMBL
CHEMBL1866040- EC Number
- 626-673-6
- Nikkaji
- J100.591J
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
Solubility>18.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 154 · 154-156 °C (lit.)
- Boiling point
- 318.2 · 318.2±15.0 °C(Predicted)
- Density
- 1.46 g/cm3 · 1.46 g/cm3
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 10.89 · 10.89±0.10(Predicted)
- form
- Crystalline Powder
- color
- White
- InChI
- InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)
- InChIKey
- DVLGIQNHKLWSRU-UHFFFAOYSA-N
- SMILES
- C1NC(C(OC)=O)=CN=1
- CAS DataBase Reference
- 17325 · 17325-26-7(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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 71 reports by companies from 7 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 4-imidazolecarboxylate was used as a starting material in the synthesis of 1-(3-prop-1-enyl)-imidazole-4-carboxyaldehyde and osmium(2,2′-bipyridyl)2(methyl 4-imidazolcarboxylate)dichloride.
General DescriptionMethyl 4-imidazolecarboxylate is an alkyl ester of imidazole carboxylic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
7 records
Compound notes
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