Beryllon III , CAS No.3627-04-1

CAS: 3627-04-1 Cat. No.: B404141 Summenformel: C₂₀H₂₀N₃NaO₈S₂ Molekulargewicht: 517.50 EG-Nummer: 677-182-9

Synonyms

FT-0634937 | 4-{2-[4-(DIETHYLAMINO)-2-HYDROXYPHENYL]DIAZEN-1-YL}-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID | MFCD00070629 | (Z)-4-((4-(diethylamino)-2-hydroxyphenyl)diazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid | DTXSID701039215 | 5-(4-Diethylamino-2-

Storage

Room temperature

Spezifikationen

Synonyme

FT-0634937 | 4-{2-[4-(DIETHYLAMINO)-2-HYDROXYPHENYL]DIAZEN-1-YL}-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID | MFCD00070629 | (Z)-4-((4-(diethylamino)-2-hydroxyphenyl)diazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid | DTXSID701039215 | 5-(4-Diethylamino-2-

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CCN(CC)C1=CC(=C(C=C1)N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)O

IUPAC Name

4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

InChIKey

LDQGUZFHJKOWGX-UHFFFAOYSA-N

INCHI

1S/C20H21N3O8S2/c1-3-23(4-2)13-5-6-16(18(24)9-13)21-22-17-10-14(32(26,27)28)7-12-8-15(33(29,30)31)11-19(25)20(12)17/h5-11,24-25H,3-4H2,1-2H3,(H,26,27,28)(H,29,30,31)

Isomere SMILES

CCN(CC)C1=CC(=C(C=C1)N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)O

Molekulargewicht

517.50

Reaxy-Rn

733261

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=733261&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Ebene5 Naphthalene sulfonates
          • Ebene6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds m-Aminophenols Dialkylarylamines Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-naphthol - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - M-aminophenol - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 495.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 495.077 Da
• Monoisotopic Mass: 495.077 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 897.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3627-04-1, the molecular formula is C20H20N3NaO8S2, and the molecular weight is 517.50 g/mol. InChIKey LDQGUZFHJKOWGX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.