Basic information
- CAS
61045-91-8- Standard SMILES
COC(=O)c1cncn1[C@H](C)c1ccccc1- InChIKey
FHFZEKYDSVTYLL-SNVBAGLBSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- Metomidate, (R)-
- IUPAC
- methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
- English name
- methyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylate
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
(R)-Metomidate61045-91-8(+)-METOMIDATEMetomidate, (R)-Metomidate, (+)-UNII-NUP88P9UDRNUP88P9UDRDTXSID602099311H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, methyl ester1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, methyl ester, (R)-RefChem:158384DTXCID10132422
Show more names
Etomidate-2（R)-Etomidate EP Impurity BEtomidate Methyl Ester AnalogEtomidate Impurity 9 ((R)-Etomidate EP Impurity B)Methyl (R)-1-(1-Phenylethyl)-1H-imidazole-4-carboxylate1H-Imidazole-5-carboxylic acid, 1-[(1R)-1-phenylethyl]-, methyl ester(R)-Methyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (Etomidate Impurity)
methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylatemethyl (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylatemethyl 1-[(1r)-1-phenylethyl]-1h-imidazole-5-carboxylate(R)-methyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylateEtomidate EP Impurity B)-Etomidate EP Impurity BCHEMBL406437SCHEMBL4377172
Database identifiers
- CAS
61045-91-8- PubChem CID
- 1129903
- DTXSID
DTXSID60209931- ChEMBL
CHEMBL406437- UNII
- NUP88P9UDR
- Nikkaji
- J239.447B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 379.372 · 379.372±17.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.138 · 1.138±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator, Under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Sparingly)
- form
- Colourless to Pale Yellow Oil to Semi-Solid
- pka
- 4.149 · 4.149±0.23(predicted)
- FDA UNII
- 88 P9UDR · NUP88P9UDR
Chemistry & industry
Applications
UsesMethyl (R)-1-(1-Phenylethyl)-1H-imidazole-4-carboxylate is used in the synthesis of Etomidate analogues which are selective inhibitors of steroid 11β-hydroxylation in the adrenal cortex.
Suppliers30 total
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海安化生物技术有限公司021-61263375 18168859245
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
台州川旭医药科技有限公司[email protected] · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
上海依赫生物科技有限公司021-68882955 17721395025 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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