2-Imidazolidine-4-carboxylic acid
Basic information
- CAS
41371-53-3- Standard SMILES
O=C1NC[C@@H](C(=O)O)N1- InChIKey
KZKRPYCBSZIQKN-UHFFFAOYSA-N- Molecular formula
- C4H6N2O3
- Average molar mass
- 130.1 g/mol
- Monoisotopic mass
- 130.03784206
Overview
inhibitor of oxoprolinase; structure
Names & identifiers
- Preferred name
- 2-Imidazolidine-4-carboxylic acid
- IUPAC
- (4S)-2-oxoimidazolidine-4-carboxylic acid
- English name
- 2-Imidazolidone-4-carboxylic acid
- Molecular formula
- C4H6N2O3
- Molecular weight
- 130.1
Names & synonyms
41371-53-32-Imidazolidine-4-carboxylic acid4-Imidazolidinecarboxylic acid, 2-oxo-, (S)-RefChem:87627(s)-2-oxoimidazolidine-4-carboxylic acid(4s)-2-oxoimidazolidine-4-carboxylic acidMFCD00272206L-2-Imidazolidone-4-carboxylic acidSCHEMBL6603156AKOS015894007BS-37918EN300-66461
Show more names
2-OXOIMIDAZOLIDINE-4-CARBOXYLIC ACID2-Imidazolidone-4-carboxylic acidl-2-imidazolidone-4-carboxylicacid2-OXO-4-IMIDAZOLIDINE-CARBOXYLIC ACID2-Imidazolidone-4-carboxylic acid 95%4-Imidazolidinecarboxylic acid, 2-oxo-, (4S)-(S)-2-Oxoimidazolidine-4-carboxylic acid - [X91833]
E78511(s)-2-oxoimidazolidine-(s)-2-oxoimidazolidine-4-carboxylicacidSY035230ST51038528F511989F2147-2421
Database identifiers
- CAS
41371-53-3- PubChem CID
- 162033
- EC Number
- 806-288-1
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 184 · 184-186 °C (dec.)(lit.)
- Boiling point
- 570.8 · 570.8±43.0 °C(Predicted)
- Density
- 1.453 · 1.453±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 3.98 · 3.98±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C4H6N2O3/c7-3(8)2-1-5-4(9)6-2/h2H,1H2,(H,7,8)(H2,5,6,9)
- InChIKey
- KZKRPYCBSZIQKN-UHFFFAOYSA-N
- SMILES
- OC(=O)C1CNC(=O)N1
- UNSPSC Code
- 12352100 · 12352100
- 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
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- 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 40 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 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- 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
Uses(4S)-2-oxoimidazolidine-4-carboxylic Acid is an intermediate used in the synthesis of human BACE-1 inhibitors with cyclic urea structure. It is also used to prepare thiophene-3-carboxamides as kinase inhibitors.
UsesReactant for synthesis of human BACE-1 inhibitorsAdditive for crystal nucleation and growth
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…