3-hydroxy-2-(pyridin-4-yl)-1H-inden-1-one

• ChemBase ID: 118841
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: C1(=C(c2c(C1=O)cccc2)O)c1ccncc1
• Canonical SMILES: O=C1c2ccccc2C(=C1c1ccncc1)O
• InChI: InChI=1S/C14H9NO2/c16-13-10-3-1-2-4-11(10)14(17)12(13)9-5-7-15-8-6-9/h1-8,16H
• InChIKey: JUTDMVMGNNVIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(pyridin-4-yl)-1H-inden-1-one
• IUPAC Traditional name: 3-hydroxy-2-(pyridin-4-yl)inden-1-one
• Synonyms: 3-hydroxy-2-pyridin-4-yl-1H-inden-1-one; 3-Hydroxy-2-(4-pyridinyl)-1H-inden-1-one; 3-Hydroxy-2-(pyridin-4-yl)inden-1-one; 3-Hydroxy-2-(pyridin-4-yl)-1H-inden-1-one

Database IDs

• CAS Number: 67592-40-9
• MDL Number: MFCD00444488
• PubChem SID: 162102590
• PubChem CID: 5389994

CALCULATED PROPERTIES

• Acid pKa: 6.3010297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5408493
• LogD (pH = 7.4): 0.48675442
• Log P: 1.613948
• Molar Refractivity: 65.0065 cm^3
• Polarizability: 24.376396 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.405

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - H952820

Intermediate in the preparation of Vatalanib.

REFERENCES

• Bold, G., et al.: J. Med. Chem., 43, 3200 (2000)