Phenylmalonic acid - ≥98% , CAS No.2613-89-0

CAS: 2613-89-0 Cat. No.: P113809 Fórmula: C₉H₈O₄ Peso molecular: 180.16 Beilstein Registry Number: 2048729 Número CE: 220-044-6

GRAU & PUREZA ≥98%

Synonyms

alpha-Carboxyphenylacetic acid | Phenylpropanedioc acid | .alpha.-Carboxyphenylacetic acid | 92EX195E1G | 1H-Pyrazol-4-ol, 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-, p-toluenesulfonate | Toluene-.alpha.,.alpha.-dicarboxylic acid | NSC 41697 | Toluene-alpha,al

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

alpha-Carboxyphenylacetic acid | Phenylpropanedioc acid | .alpha.-Carboxyphenylacetic acid | 92EX195E1G | 1H-Pyrazol-4-ol, 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-, p-toluenesulfonate | Toluene-.alpha.,.alpha.-dicarboxylic acid | NSC 41697 | Toluene-alpha,al

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488185168

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185168

Sorrisos canónicos

C1=CC=C(C=C1)C(C(=O)O)C(=O)O

IUPAC Name

2-phenylpropanedioic acid

InChIKey

WWYDYZMNFQIYPT-UHFFFAOYSA-N

INCHI

1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)

SMILES isoméricas

C1=CC=C(C=C1)C(C(=O)O)C(=O)O

WGK Alemanha

3

Peso molecular

180.16

Beilstein

2048729

Reaxy-Rn

2048729

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Alvos associados (humanos)

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 149-152°C
• Peso molecular: 180.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 192.000
• 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