Diethyl cromoglycate - ≥98% , CAS No.16150-45-1

CAS: 16150-45-1 Cat. No.: D352722 분자식: C₂₇H₂₄O₁₁ 분자량: 524.48 EC 번호: 605-256-2

GRADE & PURITY ≥98%

Synonyms

4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 5,5'-((2-HYDROXY-1,3-PROPANEDIYL)BIS(OXY))BIS(4-OXO-, 2,2'-DIETHYL ESTER | 1,3-Bis(2-ethoxycarbonylchromon-5-yloxy)-2-hydroxypropan | Diethyl 5,5'-[(2-hydroxypropane-1,3-diyl)dioxy]bis(4-oxo-4H-1-benzopyran-2-carboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

4H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 5,5'-((2-HYDROXY-1,3-PROPANEDIYL)BIS(OXY))BIS(4-OXO-, 2,2'-DIETHYL ESTER | 1,3-Bis(2-ethoxycarbonylchromon-5-yloxy)-2-hydroxypropan | Diethyl 5,5'-[(2-hydroxypropane-1,3-diyl)dioxy]bis(4-oxo-4H-1-benzopyran-2-carboxylate

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 504757829
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757829
• 정식 스마일: CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)O
• IUPAC Name: ethyl 5-[3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
• InChIKey: KRBBSLDXYDBFEC-UHFFFAOYSA-N
• INCHI: 1S/C27H24O11/c1-3-33-26(31)22-11-16(29)24-18(7-5-9-20(24)37-22)35-13-15(28)14-36-19-8-6-10-21-25(19)17(30)12-23(38-21)27(32)34-4-2/h5-12,15,28H,3-4,13-14H2,1-2H3
• 이성체 SMILES: CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)O
• 분자량: 524.48
• Reaxy-Rn: 1337752
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1337752&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Benzenoids Vinylogous esters Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Alkyl aryl ether - Pyranone - Dicarboxylic acid or derivatives - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous ester - Carboxylic acid ester - Secondary alcohol - Oxacycle - Ether - Carboxylic acid derivative - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one 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

화학 및 물리적 특성

• 분자량: 524.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 524.132 Da
• Monoisotopic Mass: 524.132 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 894.000
• 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