N,N'-Bis(acetoacetyl)-o-toluidine - ≥95%(T) , CAS No.91-96-3

CAS: 91-96-3 Cat. No.: N159524 Molecular Weight: 380.44 EC Number: 202-111-1

GRADE & PURITY ≥95%(T)

Synonyms

4,4'-Bis(o-acetoacetotoluidide) | Naphtol AS-G | Naphtol AS-G Supra | Butanamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[3-oxo- | Hiltonaphthol AS-G | SR-01000198481 | 1TIO7W1ORJ | N,N'-(3,3'-Dimethylbiphenyl-4,4'-ylene)di(acetoacetamide) | CBMi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 4'-Bis(o-acetoacetotoluidide) | Naphtol AS-G | Naphtol AS-G Supra | Butanamide, N, N'-(3, 3'-dimethyl[1, 1'-biphenyl]-4, 4'-diyl)bis[3-oxo- | Hiltonaphthol AS-G | SR-01000198481 | 1TIO7W1ORJ | N, N'-(3, 3'-Dimethylbiphenyl-4, 4'-ylene)di(acetoacetamide) | CBMi

Specifications & Purity

≥95%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)CC(=O)C)C)NC(=O)CC(=O)C
• IUPAC Name: N-[2-methyl-4-[3-methyl-4-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
• InChIKey: CRRLDLPBQWRVGN-UHFFFAOYSA-N
• INCHI: 1S/C22H24N2O4/c1-13-9-17(5-7-19(13)23-21(27)11-15(3)25)18-6-8-20(14(2)10-18)24-22(28)12-16(4)26/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,28)
• Isomeric SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)CC(=O)C)C)NC(=O)CC(=O)C
• Molecular Weight: 380.44
• Reaxy-Rn: 3110459
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3110459&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Anilides N-arylamides Toluenes Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Anilide - N-arylamide - Toluene - Fatty amide - 1,3-dicarbonyl compound - Fatty acyl - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Chemical and Physical Properties

• Melt Point(°C): 200 °C
• Molecular Weight: 380.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 380.174 Da
• Monoisotopic Mass: 380.174 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 551.000
• 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

References

1. Luyan Meng, Bing Wang, Baichun Wang, Quanshou Feng, Sijia Zhang, Zi Xiong, Shun Zhang, Ting Cai, Chuan-Fan Ding, Yinghua Yan.  (2023)  Post-synthesis of a titanium-rich magnetic COF nanocomposite with flexible branched polymers for efficient enrichment of phosphopeptides from human saliva and serum.  ANALYST,  148  (19): (4738-4745).  [PMID:37646154] [10.1039/D3AN00989K]

2. Quanshou Feng, Zehu Xie, Hongze Liang, Chuan-Fan Ding, Yinghua Yan.  (2023)  Post-synthesis of covalent organic frameworks as a hydrophilic platform for specific detection of egg ovalbumin under physiological pH.  FOOD CHEMISTRY,      [PMID:36716628] [10.1016/j.foodchem.2023.135562]