7-amino-2H-chromen-2-one

• ChemBase ID: 159962
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1c(ccc2c1oc(=O)cc2)N
• Canonical SMILES: Nc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C9H7NO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H,10H2
• InChIKey: RRHXPUCIXLAHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2H-chromen-2-one
• IUPAC Traditional name: 7-aminochromen-2-one
• Synonyms: 7-Amino-2H-1-benzopyran-2-one; 7-Aminocoumarin

Database IDs

• CAS Number: 19063-57-1
• PubChem SID: 162254097
• PubChem CID: 189055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9511828
• LogD (pH = 7.4): 0.95439255
• Log P: 0.9544337
• Molar Refractivity: 46.249 cm^3
• Polarizability: 16.838913 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 207-210°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603620

Fluorescent label

REFERENCES

• Forster, Y., et al.: Anal. Biochem., 209, 9 (1993)