7-Hydroxy-4-methylcoumarin-3-acetic acid, succinimidyl ester , CAS No.96735-88-5

CAS: 96735-88-5 Cat. No.: H131363 Molecular Weight: 331.277

Synonyms

WDA73588 | CASEE | 7-Hydroxy-4-methyl-3-coumarinylacetic acid N-succinimidyl ester | N-Succinimidyl 7-Hydroxy-4-methylcoumarin-3-acetate | S0960 | 4-Methylumbelliferone-3-acetic acid N-succinimidyl ester | DTXSID10242494 | N-Succinimidyl-7-hydroxy-4-methy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

WDA73588 | CASEE | 7-Hydroxy-4-methyl-3-coumarinylacetic acid N-succinimidyl ester | N-Succinimidyl 7-Hydroxy-4-methylcoumarin-3-acetate | S0960 | 4-Methylumbelliferone-3-acetic acid N-succinimidyl ester | DTXSID10242494 | N-Succinimidyl-7-hydroxy-4-methy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC(=O)ON3C(=O)CCC3=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
• InChIKey: VODLZKHEKKGCBG-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO7/c1-8-10-3-2-9(18)6-12(10)23-16(22)11(8)7-15(21)24-17-13(19)4-5-14(17)20/h2-3,6,18H,4-5,7H2,1H3
• Isomeric SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC(=O)ON3C(=O)CCC3=O
• Molecular Weight: 331.277
• Reaxy-Rn: 24660778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24660778&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Pyrrolidine-2-ones Dicarboximides Heteroaromatic compounds Lactams Lactones Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Pyrrolidine - Heteroaromatic compound - Lactone - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Molecular Weight: 331.280 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 331.069 Da
• Monoisotopic Mass: 331.069 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 622.000
• 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