2-(pyridin-4-yl)quinazolin-4-ol

• ChemBase ID: 92830
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: n1c(c2c(nc1c1ccncc1)cccc2)O
• Canonical SMILES: Oc1nc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C13H9N3O/c17-13-10-3-1-2-4-11(10)15-12(16-13)9-5-7-14-8-6-9/h1-8H,(H,15,16,17)
• InChIKey: QYVWMIMELRGQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)quinazolin-4-ol
• IUPAC Traditional name: 2-(pyridin-4-yl)quinazolin-4-ol
• Synonyms: 4-Hydroxy-2-(pyridin-4-yl)quinazoline; 2-(pyridin-4-yl)quinazolin-4-ol

Database IDs

• MDL Number: MFCD00665826
• PubChem SID: 162079528
• PubChem CID: 722911

CALCULATED PROPERTIES

• Acid pKa: 12.695111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8969097
• LogD (pH = 7.4): 2.8991716
• Log P: 2.8992028
• Molar Refractivity: 74.3491 cm^3
• Polarizability: 26.078815 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.034

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%