3-(4-fluorophenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid , CAS No.1118787-16-8

CAS: 1118787-16-8 Cat. No.: F1285026 Peso molecular: 250.22 Número EC: 102-958-6 PubChem CID: 42962342

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=NN=NN1C(CC2=CC=C(C=C2)F)C(=O)O
• IUPAC Name: 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid
• InChIKey: HGXHEJIMLZVGRV-UHFFFAOYSA-N
• INCHI: 1S/C11H11FN4O2/c1-7-13-14-15-16(7)10(11(17)18)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,17,18)
• Isómeros SMILES: CC1=NN=NN1C(CC2=CC=C(C=C2)F)C(=O)O
• PubChem CID: 42962342
• Peso molecular: 250.22

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: Amphetamines and derivatives Alpha amino acids and derivatives Fluorobenzenes Aryl fluorides Tetrazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tetrazole - Azole - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organic oxygen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic 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: 250.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 250.087 Da
• Monoisotopic Mass: 250.087 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 297.000
• 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