WAY-656238 - 10mM in DMSO , CAS No.107249-97-8

CAS: 107249-97-8 Cat. No.: W420516 Formula: C₁₇H₁₇N₃O₃ Peso molecolare: 311.34 Numero EC: 138-580-3 PubChem CID: 853078

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

analgesic activity

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 2.673
• Conteggio HBD: 2
• Legame rotabile: 5

Nomi e identificatori

• Pubchem Sid: 528768385
• Sorrisi canonici: COC1=C(C=C(C=C1)CC(=O)NC2=NC3=CC=CC=C3N2)OC
• IUPAC Name: N-(1H-benzimidazol-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
• InChIKey: BHDNCFNMLJKFHV-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3O3/c1-22-14-8-7-11(9-15(14)23-2)10-16(21)20-17-18-12-5-3-4-6-13(12)19-17/h3-9H,10H2,1-2H3,(H2,18,19,20,21)
• Isomeri SMILES: COC1=C(C=C(C=C1)CC(=O)NC2=NC3=CC=CC=C3N2)OC
• PubChem CID: 853078
• Peso molecolare: 311.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenylacetamides Benzimidazoles Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenylacetamide - Benzimidazole - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - Azole - Imidazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 311.330 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 311.127 Da
• Monoisotopic Mass: 311.127 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 407.000
• 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