1-(4-methyl-2-oxo-2H-chromen-7-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 155824
• Molecular Formular: C14H9NO4
• Molecular Mass: 255.22556
• Monoisotopic Mass: 255.05315777
• SMILES: Cc1cc(=O)oc2c1ccc(c2)N1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C14H9NO4/c1-8-6-14(18)19-11-7-9(2-3-10(8)11)15-12(16)4-5-13(15)17/h2-7H,1H3
• InChIKey: SKWQLGLJKVPHQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2-oxo-2H-chromen-7-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-methyl-2-oxochromen-7-yl)pyrrole-2,5-dione
• Synonyms: 7-Maleimido-4-methylcoumarin; N-(4-Methylumbelliferyl)maleimide; 7-马来酰亚胺-4-甲基香豆素; N-(4-甲基伞形酮)马来酰亚胺

Database IDs

• CAS Number: 211565-47-8
• MDL Number: MFCD11114065
• PubChem SID: 162249962
• PubChem CID: 15372229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3552392
• LogD (pH = 7.4): 1.35524
• Log P: 1.35524
• Molar Refractivity: 67.7983 cm^3
• Polarizability: 25.234617 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 330 nm; λem 393 nm in 0.1 M phosphate pH 7.0, 2-mercaptoethanol

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Suitability: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C14H9NO4