3-(3-Methoxyphenyl)propionic acid - 10mM in DMSO , CAS No.10516-71-9

CAS: 10516-71-9 Cat. No.: M420468 Peso molecular: 180.2 Número EC: 234-049-6

GRADE & PURITY 10mM in DMSO

Synonyms

3-Methoxybenzenepropanoate | Benzenepropanoic acid, 3-methoxy- | EN300-24221 | HY-W016482 | 3-(3-Methoxyphenyl)propionic acid | 3-(3-Methoxy-phenyl)-propionic acid | 3-(3-methoxyphenyl)-propionic acid | EINECS 234-049-6 | 3-Methoxy- | Q27160309 | .beta.-(

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

It can be prepared by the catalytic (palladium on charcoal) reduction of its corresponding unsaturated acid with H2.
It may be used in chemical synthesis.

Specifications

Sinónimos

3-Methoxybenzenepropanoate | Benzenepropanoic acid, 3-methoxy- | EN300-24221 | HY-W016482 | 3-(3-Methoxyphenyl)propionic acid | 3-(3-Methoxy-phenyl)-propionic acid | 3-(3-methoxyphenyl)-propionic acid | EINECS 234-049-6 | 3-Methoxy- | Q27160309 | .beta.-(

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

• Pubchem Sid: 528758137
• Sonrisas canónicas: COC1=CC=CC(=C1)CCC(=O)O
• IUPAC Name: 3-(3-methoxyphenyl)propanoic acid
• InChIKey: BJJQJLOZWBZEGA-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
• Isómeros SMILES: COC1=CC=CC(=C1)CCC(=O)O
• WGK Alemania: 2
• Peso molecular: 180.2
• Reaxy-Rn: 1874422
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1874422&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 180.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• 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