Etilevodopa hydrochloride - ≥99% , CAS No.39740-30-2

CAS: 39740-30-2 Cat. No.: E647142 분자식: C₁₁H₁₆ClNO₄ 분자량: 261.7 PubChem CID: 12485237

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

개요

Etilevodopa (L-Dopa ethyl ester) hydrochloride, an ethyl-ester proagent of Levodopa, is rapidly hydrolyzed to Levodopa and ethanol by nonspecific esterases in the gastrointestinal tract. Etilevodopa hydrochloride is used for the treatment of Parkinson disease (PD). Levodopa is the direct precursor of dopamine and is a suitable proagent as it facilitates CNS penetration and delivers dopamine .

In Vitro

Etilevodopa (L-Dopa ethyl ester) hydrochloride passes unchanged through the stomach to the duodenum, where it is rapidly hydrolyzed by local esterases to Levodopa and ethanol, and is subsequently absorbed into the blood stream as Levodopa. Compared with standard Levodopa, Etilevodopa hydrochloride has greater solubility in the stomach, faster passage to the small intestine, and a shortened time to maximum Levodopa concentration. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Etilevodopa (L-Dopa ethyl ester) hydrochloride, an ethyl-ester proagent of Levodopa, is rapidly hydrolyzed to Levodopa and ethanol by nonspecific esterases in the gastrointestinal tract. Etilevodopa hydrochloride is used for the treatment of Parkinson dis

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥99%

이름과 식별자

• 정식 스마일: CCOC(=O)C(CC1=CC(=C(C=C1)O)O)N.Cl
• IUPAC Name: ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
• InChIKey: CVQFXVIIFKVRCK-QRPNPIFTSA-N
• INCHI: 1S/C11H15NO4.ClH/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7;/h3-4,6,8,13-14H,2,5,12H2,1H3;1H/t8-;/m0./s1
• 이성체 SMILES: CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N.Cl
• PubChem CID: 12485237
• 분자량: 261.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Tyrosine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid esters Amphetamines and derivatives Catechols Fatty acid esters Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Aralkylamine - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

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

화학 및 물리적 특성

• 용해성: H2O : 125 mg/mL (477.65 mM; Need ultrasonic)
• 녹는점(°C): 51-54° C
• 분자량: 261.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 261.077 Da
• Monoisotopic Mass: 261.077 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 234.000
• 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: 2

XLogP3