Etilefrine pivalate , CAS No.85750-39-6

CAS: 85750-39-6 Cat. No.: E668092 Summenformel: C₁₅H₂₃NO₃ Molekulargewicht: 265.35

Synonyms

Etilefrine pivalate|Etilefrine pivalate [INN]|Pivalate d'etilefrine|Etilefrini pivalas|Pivalato de etilefrina|Etilefrini pivalas [Latin]|Pivalate d'etilefrine [French]|Pivalato de etilefrina [Spanish]|[3-[2-(ethylamino)-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate|N-a-Fmoc-L-2,4-diaminobutyricacid|(+-)-m-((Ethylamino)-1-hydroxyethyl)phenyl pivalate|(+/-)-M-((ETHYLAMINO)-1-HYDROXYETHYL)PHENYL PIVALATE|3-[2-(ETHYLAMINO)-1-HYDROXYETHYL]PHENYL 2,2-DIMETHYLPROPANOATE|PROPANOIC ACID, 2,2-DIMETHYL-, 3-(2-(ETHYLAMINO)-1-HYDROXYETHYL)PHENYL ESTER

Storage

Room temperature

Spezifikationen

Synonyme

Etilefrine pivalate | Etilefrine pivalate [INN] | Pivalate d'etilefrine | Etilefrini pivalas | Pivalato de etilefrina | Etilefrini pivalas [Latin] | Pivalate d'etilefrine [French] | Pivalato de etilefrina [Spanish] | [3-[2-(ethylamino)-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate | N-a-Fmoc-L-2,4-diaminobutyricacid | (+-)-m-((Ethylamino) Show more

Storage

Room temperature

Produkteigenschaften

ALogP

2.2

Namen und Kennungen

Kanonisches Lächeln

CCNCC(C1=CC(=CC=C1)OC(=O)C(C)(C)C)O

IUPAC Name

[3-[2-(ethylamino)-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate

InChIKey

DRMHNJGOEAYOIZ-UHFFFAOYSA-N

INCHI

1S/C15H23NO3/c1-5-16-10-13(17)11-7-6-8-12(9-11)19-14(18)15(2,3)4/h6-9,13,16-17H,5,10H2,1-4H3

Isomere SMILES

CCNCC(C1=CC(=CC=C1)OC(=O)C(C)(C)C)O

Molekulargewicht

265.35

Reaxy-Rn

2125161

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2125161&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Aralkylamines Secondary alcohols Carboxylic acid esters Amino acids and derivatives 1,2-aminoalcohols Monocarboxylic acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Aralkylamine - Monocyclic benzene moiety - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 265.350 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 265.168 Da
• Monoisotopic Mass: 265.168 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 286.000
• 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: 1