Basic information
- CAS
20485-43-2- Standard SMILES
Cn1ccnc1C(=O)O- InChIKey
WLDPWZQYAVZTTP-UHFFFAOYSA-N- Molecular formula
- C5H6N2O2
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.04292744
Names & identifiers
- Preferred name
- 1-methyl-1H-imidazole-2-carboxylic acid
- IUPAC
- 1-methylimidazole-2-carboxylic acid
- English name
- 1-Methyl-1H-imidazole-2-carboxylic acid
- Molecular formula
- C5H6N2O2
- Molecular weight
- 126.11
Names & synonyms
1-Methyl-1H-imidazole-2-carboxylic acid20485-43-2DTXSID00339660RefChem:433828DTXCID40290741626-320-61-methylimidazole-2-carboxylic acid1H-Imidazole-2-carboxylic acid, 1-methyl-MFCD018634211-methyl-imidazole-2-carboxylic acid1-Methyl-1H-imidazole-2-carboxylicacid1-METHYL-1H-2-IMIDAZOLECARBOXYLIC ACID
Show more names
RARECHEM AL BE 0638IFLAB-BB F2124-0530CHEMBRDG-BB 44013971-methyl-2-imidazolecarboxylic acid1- MethyliMidazolecarboxylate-1H--2-1-METHYL-1H-IMIDAZOLE-CARBOXYLIC ACIDImidazole-2-carboxylic acid, 1-methyl-
SCHEMBL114011SCHEMBL1851993CHEMBL5177183SCHEMBL12234495SCHEMBL17510050CHEBI:74743imidazole, 2-carboxy-1-methyl-ALBB-026373
Database identifiers
- CAS
20485-43-2- PubChem CID
- 557678
- DTXSID
DTXSID00339660- ChEMBL
CHEMBL5177183- ChEBI
CHEBI:74743- EC Number
- 626-320-6
- Nikkaji
- J1.473.760J
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 104 °C · 104 °C (dec.)
- Boiling point
- 339.4 · 339.4±25.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 1.24 · 1.24±0.31(Predicted)
- color
- White to Off-White
- Sensitive
- Hygroscopic
- Stability
- Temperature Sensitive
- InChI
- InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)
- InChIKey
- WLDPWZQYAVZTTP-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)N(C)C=CN=1
- CAS DataBase Reference
- 20485 · 20485-43-2(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
Safety & regulation
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
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-37/39-36
- 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
UsesIt is useful for solid phase synthesis of polyamides containing imidazole.
Uses1-Methyl-1H-imidazole-2-carboxylic acid is a useful synthetic intermediate for solid phase synthesis of polyamides containing imidazole
Upstream & downstream products
Upstream raw materials
Related reactions
37 records
Compound notes
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