anthracen-9-yl 2-methylprop-2-enoate

• ChemBase ID: 91256
• Molecular Formular: C18H14O2
• Molecular Mass: 262.30256
• Monoisotopic Mass: 262.09937969
• SMILES: O(c1c2c(cc3ccccc13)cccc2)C(=O)C(=C)C
• Canonical SMILES: CC(=C)C(=O)Oc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C18H14O2/c1-12(2)18(19)20-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,1H2,2H3
• InChIKey: OZFRHFIPBWCCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracen-9-yl 2-methylprop-2-enoate
• IUPAC Traditional name: anthracen-9-yl 2-methylprop-2-enoate
• Synonyms: 9-anthryl methacrylate; 4,6-Dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-D-glucopyranose; Anthrose

Database IDs

• CAS Number: 769959-88-8
• MDL Number: MFCD00269912
• PubChem SID: 162077960
• PubChem CID: 703695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9446373
• LogD (pH = 7.4): 4.9446373
• Log P: 4.9446373
• Molar Refractivity: 79.0956 cm^3
• Polarizability: 33.395065 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 139-140°C; 158-160°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Flammable/Keep Cold

REFERENCES

• Saksena, R., et al.: Carbohydrate Research, 340, 1591 (2005)