N-Phenyl-o-phenylenediamine - ≥98% , CAS No.534-85-0

CAS: 534-85-0 Cat. No.: P123018 Molecular Weight: 184.24 Beilstein Registry Number: 908984 EC Number: 208-606-9

GRADE & PURITY ≥98%

Synonyms

DTXSID0049315 | Q-201493 | SCHEMBL217480 | N1-phenyl-1,2-benzenediamine | N-phenylphenylene diamine | NSC33960 | NSC-33960 | Q27278667 | AMY25709 | N-phenyl-1,2-diaminobenzene | STK286085 | N-phenyl-benzene-1, 2-diamine | I10187 | NSC18731 | NSC-18731 | I

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID0049315 | Q-201493 | SCHEMBL217480 | N1-phenyl-1, 2-benzenediamine | N-phenylphenylene diamine | NSC33960 | NSC-33960 | Q27278667 | AMY25709 | N-phenyl-1, 2-diaminobenzene | STK286085 | N-phenyl-benzene-1, 2-diamine | I10187 | NSC18731 | NSC-18731 | I

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184123
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184123
• Canonical Smiles: C1=CC=C(C=C1)NC2=CC=CC=C2N
• IUPAC Name: 2-N-phenylbenzene-1,2-diamine
• InChIKey: NFCPRRWCTNLGSN-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,13H2
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2N
• WGK Germany: 3
• Molecular Weight: 184.24
• Beilstein: 908984
• Reaxy-Rn: 908984
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908984&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Secondary amines Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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(Human)

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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HepG2 (196354 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive,air sensitive
• Boil Point(°C): 108°C/0.4mmHg
• Melt Point(°C): 77-82°C
• Molecular Weight: 184.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 184.1 Da
• Monoisotopic Mass: 184.1 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 164.000
• 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. Lei Bian, Jie Ma, Jiebing Ai, Yan Wang, Naiyu Wang, Xiayan Wang, Guangsheng Guo, Qiaosheng Pu.  (2022)  NaCl Micro-Crystal as a Molecular Mold for Enhanced Synthesis of Planar Phenazines and Their Applications on Chemosensing and a Full-Color Fluorescent Material.  ACS Applied Materials & Interfaces,      [PMID:35993697] [10.1021/acsami.2c03602]