Bispyribac-sodium - analytical standard , CAS No.125401-92-5

CAS: 125401-92-5 Cat. No.: B118351 분자식: C₁₉H₁₇N₄NaO₈ 분자량: 452.35 EC 번호: 603-066-4

GRADE & PURITY Analytical standard

Synonyms

Benzoic acid, 2,6-bis((4,6-dimethoxy-2-pyrimidinyl)oxy)-, sodium salt | Bispyribac (sodium) | Q17122484 | UNII-4NVB39F4NF | CCRIS 9245 | SCHEMBL116404 | 2,6-BIS((4,6-DIMETHOXY-2-PYRIMIDINYL)OXY)BENZOIC ACID SODIUM SALT | DTXCID5014383 | sodium;2,6-bis[(4,

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Benzoic acid, 2,6-bis((4,6-dimethoxy-2-pyrimidinyl)oxy)-, sodium salt | Bispyribac (sodium) | Q17122484 | UNII-4NVB39F4NF | CCRIS 9245 | SCHEMBL116404 | 2,6-BIS((4,6-DIMETHOXY-2-PYRIMIDINYL)OXY)BENZOIC ACID SODIUM SALT | DTXCID5014383 | sodium;2,6-bis[(4,

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528770522
• 정식 스마일: COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Na+]
• IUPAC Name: sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
• InChIKey: FUHMZYWBSHTEDZ-UHFFFAOYSA-M
• INCHI: 1S/C19H18N4O8.Na/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;/h5-9H,1-4H3,(H,24,25);/q;+1/p-1
• 이성체 SMILES: COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Na+]
• WGK 독일: 3
• RTECS: DG4436200
• 분자량: 452.35
• Reaxy-Rn: 9106720
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9106720&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organic sodium salts Organic zwitterions Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxylic acid salt - Azacycle - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic sodium salt - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

화학 및 물리적 특성

• 녹는점(°C): 223-224°C
• 분자량: 452.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 452.094 Da
• Monoisotopic Mass: 452.094 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 515.000
• 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: 2

XLogP3