Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate - ≥97% , CAS No.20303-31-5

CAS: 20303-31-5 Cat. No.: M168377 Peso molecular: 315.36 Número EC: 629-231-0

GRADE & PURITY ≥97%

Synonyms

BDBM44579 | NCGC00022790-02 | HMS3307B20 | FT-0637976 | Oprea1_855982 | SY008177 | DTXSID00349683 | UPCMLD-DP155:001 | Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate | KCXNIAMRWFWMOX-UHFFFAOYSA-N | UPCMLD-DP155 | 4-(2-Methoxycarbonyl-ethyl)

Storage

Room temperature

Shipped In

Normal

Descripción general

Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate may be used in chemical synthesis studies.

Specifications

Sinónimos

BDBM44579 | NCGC00022790-02 | HMS3307B20 | FT-0637976 | Oprea1_855982 | SY008177 | DTXSID00349683 | UPCMLD-DP155:001 | Methyl 5-(benzyloxycarbonyl)-2, 4-dimethyl-3-pyrrolepropionate | KCXNIAMRWFWMOX-UHFFFAOYSA-N | UPCMLD-DP155 | 4-(2-Methoxycarbonyl-ethyl)

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191005
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191005
• Sonrisas canónicas: CC1=C(NC(=C1CCC(=O)OC)C)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• InChIKey: KCXNIAMRWFWMOX-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
• Isómeros SMILES: CC1=C(NC(=C1CCC(=O)OC)C)C(=O)OCC2=CC=CC=C2
• WGK Alemania: 3
• Peso molecular: 315.36
• Reaxy-Rn: 299369
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=299369&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrrole carboxylic acids and derivatives Fatty acid esters Substituted pyrroles Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrrole-2-carboxylic acid or derivatives - Fatty acid ester - Dicarboxylic acid or derivatives - Substituted pyrrole - Fatty acyl - Methyl ester - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Objetivos asociados (humanos)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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HEK293 (82097 Activities)

Explore this target

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Objetivos asociados (no humanos)

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 98-99 °C
• Peso molecular: 315.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 315.147 Da
• Monoisotopic Mass: 315.147 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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