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

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

GRADE & PURITY ≥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

Specifications

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488185168
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185168
• Sonrisas canónicas: 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)
• Isómeros SMILES: C1=CC=C(C=C1)C(C(=O)O)C(=O)O
• WGK Alemania: 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
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (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 acción

Propiedades químicas y físicas

• Punto de fusión (°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

Referencias

1. Qiang Zhang, Ye Sheng, Keyan Zheng, Xuming Qin, Pingchuan Ma, Haifeng Zou.  (2015)  Novel luminescent lanthanide complexes assembling alumina/titania/silica hybrids through 2-phenylmalonic acid linkage.  JOURNAL OF NON-CRYSTALLINE SOLIDS,      [PMID:] [10.1016/j.jnoncrysol.2015.01.020]

2. Ling Chen, Yueying Wang, Lei Zhu, Yong Min, Yuxi Tian, Yan Gong, Xiaoyan Liu.  (2024)  3-(Methylthio)Propionic Acid from Bacillus thuringiensis Berliner Exhibits High Nematicidal Activity against the Root Knot Nematode Meloidogyne incognita (Kofoid and White) Chitwood.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  25  (3): (1708).  [PMID:38338986] [10.3390/ijms25031708]