4-Methyl mebendazole - ≥95% , CAS No.31545-31-0

CAS: 31545-31-0 Cat. No.: M1283237 Formula: C₁₇H₁₅N₃O₃ Peso molecolare: 309.32 Numero EC: 642-302-0 PubChem CID: 71750427

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)NC(=O)OC

IUPAC Name

methyl N-[6-(4-methylbenzoyl)-1H-benzimidazol-2-yl]carbamate

InChIKey

PRYHZIFGXMQOGE-UHFFFAOYSA-N

INCHI

1S/C17H15N3O3/c1-10-3-5-11(6-4-10)15(21)12-7-8-13-14(9-12)19-16(18-13)20-17(22)23-2/h3-9H,1-2H3,(H2,18,19,20,22)

Isomeri SMILES

CC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)NC(=O)OC

PubChem CID

71750427

Peso molecolare

309.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: 2-benzimidazolylcarbamic acid esters Aryl-phenylketones Benzoyl derivatives Toluenes Imidazoles Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzimidazolylcarbamic acid ester - Benzophenone - Aryl-phenylketone - Benzimidazole - Benzoyl - Aryl ketone - Toluene - Azole - Heteroaromatic compound - Carbamic acid ester - Imidazole - Ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 309.320 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 309.111 Da
• Monoisotopic Mass: 309.111 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 31545-31-0, the molecular formula is C17H15N3O3, and the molecular weight is 309.32 g/mol. InChIKey PRYHZIFGXMQOGE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.