4,4′-Diaminobenzanilide(4,4-DABA) - ≥98% , CAS No.785-30-8

CAS: 785-30-8 Cat. No.: D102220 Molecular Weight: 227.26 EC Number: 212-321-5

GRADE & PURITY ≥98%

Synonyms

Oprea1_697167 | Benzanilide,4'-diamino- | 4-Amino-N-(4-aminophenyl)benzamide # | 4,4'-Diaminobenzanilide | Tox21_200716 | DTXCID40400 | UNII-00X4JM89UH | 4-Aminobenzoyl-4'-aminoanilide | Z56785539 | F10214 | 00X4JM89UH | D2005 | Q27231382 | SCHEMBL137276

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Oprea1_697167 | Benzanilide, 4'-diamino- | 4-Amino-N-(4-aminophenyl)benzamide # | 4, 4'-Diaminobenzanilide | Tox21_200716 | DTXCID40400 | UNII-00X4JM89UH | 4-Aminobenzoyl-4'-aminoanilide | Z56785539 | F10214 | 00X4JM89UH | D2005 | Q27231382 | SCHEMBL137276

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184438
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184438
• Canonical Smiles: C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N
• IUPAC Name: 4-amino-N-(4-aminophenyl)benzamide
• InChIKey: XPAQFJJCWGSXGJ-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N
• WGK Germany: 3
• Molecular Weight: 227.26
• Reaxy-Rn: 2215469
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215469&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Aminobenzoic acids and derivatives Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Slightly soluble in Methanol
• Sensitivity: air sensitive
• Boil Point(°C): 384.0±27.0 °C at 760 mmHg
• Melt Point(°C): 205-207°C
• Molecular Weight: 227.260 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.106 Da
• Monoisotopic Mass: 227.106 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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

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2. Wenhui Wei, Yuanyuan Tao, Tianxue Feng, Yitian Wu, Linjie Li, Jie Pang, Dongwei Li, Guanchen Xu, Xiu Liang, Meng Gao, Xingshuang Zhang.  (2023)  Self-assembly-dominated hierarchical porous nanofibrous membranes for efficient high-temperature air filtration and unidirectional water penetration.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2023.121996]

3. Haichao Meng, Long Ni, Cuiqing Zhou, Chen Qiu, Yinfu Luo, Huawei Zou, Shengtai Zhou, Mei Liang.  (2023)  Scalable Fabrication of Lightweight, Heat-Resistant, and Controllable Sizes Polyimide Hollow Microspheres.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  224  (19): (2300144).  [PMID:] [10.1002/macp.202300144]

4. Long Ni, Yinfu Luo, Guanchun Wang, Liwei Yan, Yunfei Gao, Haichao Meng, Shaoyu Qiu, Mei Liang, Shengtai Zhou, Huawei Zou.  (2023)  Microwave-Assisted Foaming of Mechanically Robust Lightweight Polyimide Foams with Anisotropic Pore Structures for Thermal Insulation Applications.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c01852]

5. Shuaizhen Li, Zhibo Zheng, Siwei Liu, Zhenguo Chi, Yi Zhang, Jiarui Xu.  (2023)  Flexible graphite films with high cross-plane thermal conductivity prepared by graphitization of polyimide catalyzed by Ni-coated-CNTs.  Journal of Materials Chemistry C,  11  (28): (9527-9538).  [PMID:] [10.1039/D3TC01446K]

6. Congcong Yin, Zhe Zhang, Zhenshu Si, Xiansong Shi, Yong Wang.  (2022)  Smart Covalent Organic Frameworks with Intrapore Azobenzene Groups for Light-Gated Ion Transport.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.2c02239]

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