Etomidate Acid - ≥98% , CAS No.56649-48-0

CAS: 56649-48-0 Cat. No.: E357563 分子式: C₁₂H₁₂N₂O₂ 分子量: 216.24

グレード＆純度 ≥98%

Synonyms

Etomidate acid, (R)- | R28141 | R-28141 | Desethyletomidate | R 28141 | UNII-324NBY7A0M | (R)-(+)-1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLICACID | Q27127293 | SCHEMBL1081228 | 1-(1R)-(1-Phenylethyl)-1H-imidazole-5-carboxylic Acid | 1-[(1R)-1-phenylethyl]

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

仕様

同義語

Etomidate acid, (R)- | R28141 | R-28141 | Desethyletomidate | R 28141 | UNII-324NBY7A0M | (R)-(+)-1-(1-PHENYLETHYL)-1H-IMIDAZOLE-5-CARBOXYLICACID | Q27127293 | SCHEMBL1081228 | 1-(1R)-(1-Phenylethyl)-1H-imidazole-5-carboxylic Acid | 1-[(1R)-1-phenylethyl]

仕様と純度

≥98%

保管条件

Store at 2-8°C,Protected from light

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

488191431

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488191431

カノニカル・スマイル

CC(C1=CC=CC=C1)N2C=NC=C2C(=O)O

IUPAC Name

3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid

InChIKey

RGYCCBLTSWHXIS-SECBINFHSA-N

INCHI

1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1

異性体SMILES

C[C@H](C1=CC=CC=C1)N2C=NC=C2C(=O)O

分子量

216.24

Reaxy-Rn

650707

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=650707&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• External Descriptors: imidazolyl carboxylic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

作用メカニズム

化学的性質と物理的性質

• 感度: light sensitive；Moisture sensitive.
• 融点（°C）: 158-161°C
• 分子量: 216.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 216.09 Da
• Monoisotopic Mass: 216.09 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1