4-Amino-1-naphthalenesulfonic Acid - ≥98%(HPLC) , CAS No.84-86-6

CAS: 84-86-6 Cat. No.: A151594 Molecular Weight: 223.25 Beilstein Registry Number: 1971300 EC Number: 201-567-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL150853 | 4-AMINO-1-NAPHTHALENESULFONIC ACID | 4-amino-naphthalene-1-sulfonic acid | 4-Aminonaphthalene-1-sulfonic acid | .alpha.-Naphthylamine-p-sulfonic acid | 1-Amino-4-naphthalenesulfonic acid | 1-Naphthalenesulfonic acid, 4-amino- | 1-Naphthyla

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL150853 | 4-AMINO-1-NAPHTHALENESULFONIC ACID | 4-amino-naphthalene-1-sulfonic acid | 4-Aminonaphthalene-1-sulfonic acid | .alpha.-Naphthylamine-p-sulfonic acid | 1-Amino-4-naphthalenesulfonic acid | 1-Naphthalenesulfonic acid, 4-amino- | 1-Naphthyla

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N
• IUPAC Name: 4-aminonaphthalene-1-sulfonic acid
• InChIKey: NRZRRZAVMCAKEP-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N
• WGK Germany: 3
• RTECS: QK1270000
• Molecular Weight: 223.25
• Beilstein: 1971300
• Reaxy-Rn: 1971299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1971299&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 1-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 1-naphthalene sulfonates
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: aminonaphthalenesulfonic acid

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)

NCI-H157 (619 Activities)

Explore this target

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

HCEC (18 Activities)

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

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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

Human immunodeficiency virus 1 (70413 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

• Sensitivity: Light Sensitive,Air Sensitive
• Molecular Weight: 223.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 223.03 Da
• Monoisotopic Mass: 223.03 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 322.000
• 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. Yao Zhong, Qing Yao, Peixin Zhang, Huan Li, Qiang Deng, Jun Wang, Zheling Zeng, Shuguang Deng.  (2020)  Preparation of Hydrophobic Acidic Metal–Organic Frameworks and Their Application for 5-Hydroxymethylfurfural Synthesis.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.0c04798]

2. Yao Zhong, Qiang Deng, Peixin Zhang, Jun Wang, Rong Wang, Zheling Zeng, Shuguang Deng.  (2018)  Sulfonic acid functionalized hydrophobic mesoporous biochar: Design, preparation and acid-catalytic properties.  FUEL,      [PMID:] [10.1016/j.fuel.2018.11.152]

3. Zhigang Liu, Shihua Yu, Shuping Xu, Bing Zhao, Weiqing Xu.  (2017)  Ultrasensitive Detection of Capsaicin in Oil for Fast Identification of Illegal Cooking Oil by SERRS.  ACS Omega,      [PMID:31457378] [10.1021/acsomega.7b01457]