Compound A - ≥98% , CAS No.14593-25-0

CAS: 14593-25-0 Cat. No.: C276293 분자식: C₁₁H₁₄ClNO₂.HCl 분자량: 264.15 EC 번호: 884-468-9 PubChem CID: 9838147

등급 & 순도 ≥98%

Synonyms

4-[1-Chloro-2-(methylamino)ethyl]phenyl acetate, HCl | AKOS015888247 | Phenol, 4-(1-chloro-2-(methylamino)ethyl)-, acetate (ester), hydrochloride | DS-17232 | 4-[1-CHLORO-2-(METHYLAMINO)ETHYL]PHENYL ACETATE HYDROCHLORIDE | 4-(1-chloro-2-(methylamino)ethyl

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

사양

동의어

4-[1-Chloro-2-(methylamino)ethyl]phenyl acetate, HCl | AKOS015888247 | Phenol, 4-(1-chloro-2-(methylamino)ethyl)-, acetate (ester), hydrochloride | DS-17232 | 4-[1-CHLORO-2-(METHYLAMINO)ETHYL]PHENYL ACETATE HYDROCHLORIDE | 4-(1-chloro-2-(methylamino)ethyl

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Cell-permeable, nonsteroidal glucocorticoid receptor (GR) modulator. Exhibits 4-fold higher binding affinity to GR than dexamethasone . Down modulates TNF-induced gene expression and shows immunosuppressant activity. Active in vitro .

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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작업 유형

ACTIVATOR

참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

순수함

≥98%

이름과 식별자

정식 스마일

CC(=O)OC1=CC=C(C=C1)C(CNC)Cl.Cl

IUPAC Name

[4-[1-chloro-2-(methylamino)ethyl]phenyl] acetate;hydrochloride

InChIKey

WKMYTPCPAWZWII-UHFFFAOYSA-N

INCHI

1S/C11H14ClNO2.ClH/c1-8(14)15-10-5-3-9(4-6-10)11(12)7-13-2;/h3-6,11,13H,7H2,1-2H3;1H

이성체 SMILES

CC(=O)OC1=CC=C(C=C1)C(CNC)Cl.Cl

PubChem CID

9838147

분자량

264.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Aralkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Aralkylamine - Monocyclic benzene moiety - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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: Soluble in water, in ethanol to 10 mM and in DMSO to 25 mM
• 분자량: 264.140 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 263.048 Da
• Monoisotopic Mass: 263.048 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3