Basic information
- CAS
1072-84-0- Standard SMILES
O=C(O)c1cnc[nH]1- InChIKey
NKWCGTOZTHZDHB-UHFFFAOYSA-N- Molecular formula
- C4H4N2O2
- Average molar mass
- 112.09 g/mol
- Monoisotopic mass
- 112.02727738
Overview
3H-imidazole-4-carboxylic acid is a member of imidazoles.
Names & identifiers
- Preferred name
- Imidazole-4-carboxylic acid
- IUPAC
- 1H-imidazole-5-carboxylic acid
- English name
- 1H-Imidazole-4-carboxylic acid
- Molecular formula
- C4H4N2O2
- Molecular weight
- 112.09
Names & synonyms
1H-Imidazole-4-carboxylic acid1072-84-01H-Imidazole-5-carboxylic acid4-Imidazolecarboxylic acidIMIDAZOLE-4-CARBOXYLIC ACID4-CarboxyimidazoleIMCOOHEINECS 214-017-8NSC 32340AE82Z8U4GJNSC-32340IMIDAZOLE-4(OR 5)-CARBOXYLIC ACID
Show more names
1H-Imidazole-2-propanoic acidNSC323401H-IMidazole-45-Imidazolic acid4-hydroxy imizodaleRARECHEM AL BE 0762
imidazole-4-carboxylic acidsJ110.448IDTXSID00147949RefChem:790730DTXCID5070440CHEBI:38306214-017-83H-Imidazole-4-carboxylic acid
Database identifiers
- CAS
1072-84-0- PubChem CID
- 14080
- DTXSID
DTXSID00147949- ChEMBL
CHEMBL1773943- ChEBI
CHEBI:218399- UNII
- AE82Z8U4GJ
- EC Number
- 214-017-8
- Nikkaji
- J110.448I
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Melting point
- 294 · 294-295 °C (lit.)
- Boiling point
- 495 · 495.0±18.0 °C(Predicted)
- Density
- 1.524 · 1.524±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Aqueous Acid (sparingly)
- form
- Liquid
- pka
- 2.69 · 2.69±0.10(Predicted)
- color
- Clear colorless
- InChI
- InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
- InChIKey
- NKWCGTOZTHZDHB-UHFFFAOYSA-N
- SMILES
- C1NC(C(O)=O)=CN=1
- CAS DataBase Reference
- 1072 · 1072-84-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 82 Z8U4GJ · AE82Z8U4GJ
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 4001000 · NI4001000
- HazardClass
- IRRITANT
- HS Code
- 29332900 · 29332900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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 44 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
- rtecs
- NI4001000
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 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
Uses4-Imidazolecarboxylic acid (ICA) was used in the synthesis of triphenymethyl-protected 4-imidazole carboxylic acid (trityl-ImCOOH) which is employed to functionalize poly(propylene imine) dendrimers.It may be used in the following studies:In the synthesis of lanthanide sulfate–carboxylates, [Ln(HIMC)(SO4)(H2O)] (Ln = Dy and Eu, HIMC = 4-imidazolecarboxylic acid) by in situ decarboxylation in the presence of Cu(II) ions.As an internal standard to obtain calibration curve by plotting the peak area ratios of histamine (HA) and several metabolites isolated from C3H/HeNCrj mice hair relative to ICA.In the synthesis of tetranuclear manganese carboxylate complexes possessing imidazole-based N/O chelating ligands.
General Description4-Imidazolecarboxylic acid (1H-imidazole-4-carboxylic acid, H2imc) is an imidazole derivative that contains an imidazole group and a carboxylate group. It has been widely utilized to generate different types of coordination polymers. The anion of 4-imidazolecarboxylic acid has been reported to stabilize binuclear hydroxo complexes of trivalent lanthanides in the pH range 7-10.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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Related reactions
2 records
Compound notes
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