3-(anthracen-9-yl)propanoic acid

• ChemBase ID: 160725
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C17H14O2/c18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,11H,9-10H2,(H,18,19)
• InChIKey: BDGMYCZUEIGHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)propanoic acid
• IUPAC Traditional name: 3-(anthracen-9-yl)propanoic acid
• Synonyms: 9-Anthracene-(1’-(4’-methylphenyl)-propan-1’-one; 9-Anthracenepropan-1'-one 1'-(4'-Methylbenzene); 2,5-Dioxopyrrolidin-1-yl 2-(Anthracen-9-yl)acetate; 9-Anthraceneacetic Acid 2,5-Dioxo-1-pyrrolidinyl Ester

Database IDs

• CAS Number: 1253107-42-4
• PubChem SID: 162254860
• PubChem CID: 170457

CALCULATED PROPERTIES

• Acid pKa: 4.9908257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4086118
• LogD (pH = 7.4): 1.6553867
• Log P: 4.0345163
• Molar Refractivity: 74.867 cm^3
• Polarizability: 31.511454 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A678425

A 9-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).

Toronto Research Chemicals - A678450

A 9-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).