4-(aminomethyl)-6,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 160281
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c12c(cc(c(c1)OC)OC)oc(=O)cc2CN
• Canonical SMILES: COc1cc2c(CN)cc(=O)oc2cc1OC
• InChI: InChI=1S/C12H13NO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6,13H2,1-2H3
• InChIKey: AXXVGQYUBHDGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-6,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(aminomethyl)-6,7-dimethoxychromen-2-one
• Synonyms: 4-(Aminomethyl)-6,7-dimethoxy-2H-1-benzopyran-2-one; 4-(Aminomethyl)-6,7-dimethoxycoumarin

Database IDs

• CAS Number: 849042-47-3
• PubChem SID: 162254416
• PubChem CID: 4126587

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.600661
• LogD (pH = 7.4): -1.6059954
• Log P: 0.37975875
• Molar Refractivity: 62.1892 cm^3
• Polarizability: 24.120974 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Beige Solid
• Melting Point: 133-136°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A615875

A fluorescent labeling reagent for the reversed-phase HPLC separation and detection of carboxylic acids.

REFERENCES

• Sasamoto, et al.: Analytical Sciences, 12(2)
• 189 (1996)