8-chloroquinazolin-4-ol

• ChemBase ID: 292277
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: Oc1ncnc2c(Cl)cccc12
• Canonical SMILES: Clc1cccc2c1ncnc2O
• InChI: InChI=1S/C8H5ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4H,(H,10,11,12)
• InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinazolin-4-ol
• IUPAC Traditional name: 8-chloroquinazolin-4-ol
• Synonyms: 8-Chloroquinazolin-4-ol

Database IDs

• CAS Number: 101494-95-5
• PubChem SID: 180677808
• PubChem CID: 10845104

CALCULATED PROPERTIES

• Acid pKa: 12.538047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3199992
• LogD (pH = 7.4): 2.3199964
• Log P: 2.3199995
• Molar Refractivity: 45.8997 cm^3
• Polarizability: 18.54941 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%