isoPPADS , CAS No.I668854

CAS: I668854 Cat. No.: I668854 分子式: C₁₄H₁₄N₃O₁₂PS₂ 分子量: 511.4

Synonyms

isoPPADS|pyridoxal-alpha5-phosphate-6-azophenyl-2'',5''-disulfonic acid|2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethyl-pyridin-2-ylazo)-benzene-1,4-disulfonic acid

Storage

Room temperature

仕様

同義語

isoPPADS | pyridoxal-alpha5-phosphate-6-azophenyl-2'',5''-disulfonic acid | 2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethyl-pyridin-2-ylazo)-benzene-1,4-disulfonic acid

保管条件

Room temperature

製品の性質

ALogP

-1.5

名前と識別子

カノニカル・スマイル

CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O

IUPAC Name

2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,4-disulfonic acid

InChIKey

XYBQYEJAMIDMPT-UHFFFAOYSA-N

INCHI

1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)

異性体SMILES

CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O

分子量

511.4

Reaxy-Rn

9167784

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9167784&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridoxals and derivatives
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aryl-aldehydes Hydroxypyridines Methylpyridines Monoalkyl phosphates Vinylogous acids Heteroaromatic compounds Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridoxal - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aryl-aldehyde - Monoalkyl phosphate - Methylpyridine - Hydroxypyridine - Benzenoid - Alkyl phosphate - Monocyclic benzene moiety - Phosphoric acid ester - Organic phosphoric acid derivative - Vinylogous acid - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid - Organosulfonic acid or derivatives - Heteroaromatic compound - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridoxals and derivatives. These are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively.
• 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

化学的性質と物理的性質

• 分子量: 511.400 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 510.976 Da
• Monoisotopic Mass: 510.976 Da
• Topological Polar Surface Area: 267.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 956.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is I668854, the molecular formula is C14H14N3O12PS2, and the molecular weight is 511.4 g/mol. InChIKey XYBQYEJAMIDMPT-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.