Basic information
- CAS
56649-49-1- Standard SMILES
C[C@@H](c1ccccc1)n1cncc1C(=O)O- InChIKey
RGYCCBLTSWHXIS-VIFPVBQESA-N- Molecular formula
- C12H12N2O2
- Average molar mass
- 216.24 g/mol
- Monoisotopic mass
- 216.08987762
Names & identifiers
- Preferred name
- (S)-Desethyl-etomidate
- IUPAC
- 3-[(1S)-1-phenylethyl]imidazole-4-carboxylic acid
- English name
- (S)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid
- Molecular formula
- C12H12N2O2
- Molecular weight
- 216.24
Names & synonyms
(S)-Desethyl-etomidate56649-49-1Desethyl-etomidate, (S)-UNII-NNC4DVY1A7NNC4DVY1A73-[(1S)-1-phenylethyl]imidazole-4-carboxylic acidS-Isomer Etomidate Acid1H-Imidazole-5-carboxylic acid, 1-((1S)-1-phenylethyl)-1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, (S)-(S)-Etomidate EP Impurity A(S)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acidSCHEMBL11726722
Show more names
Etomidate Acid S-IsomerEtomidate Impurity 6 HClEtomidate Impurity 16 HClEtomidateImpurity28-EtomidateAcid)Etomidate Impurity 28 ((S)-Etomidate Acid)1H-Imidazole-5-carboxylic acid, 1-[(1S)-1-phenylethyl]-
DTXSID80205218Q272849651-[(1S)-1-Phenylethyl]-1H-imidazole-5-carboxylic acid
Database identifiers
- CAS
56649-49-1- PubChem CID
- 759853
- DTXSID
DTXSID80205218- UNII
- NNC4DVY1A7
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Melting point
- 153 · 153-154.5 °C
- Boiling point
- 437.5 · 437.5±20.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 2.29 · 2.29±0.36(Predicted)
- FDA UNII
- 4 DVY1A7 · NNC4DVY1A7
Chemistry & industry
Applications
UsesS-Isomer Etomidate Acid is an isomer of Etomidate Acid(E933310) which is a metabolite and carboxylic acid analogue of the short-acting hypnotic drug, Etomidate(E933300).
Suppliers10 total
济南百隆化学有限公司[email protected] · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
深圳市洛克医药科技有限公司13128912434 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
南通韦恩迪医药科技有限公司18071612016 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
南京世洲生物科技有限公司025-85560043 13675144456 · [email protected]
广州市震霖医药科技有限公司18102736234 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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