5-chloroquinazoline-2,4-diol

• ChemBase ID: 289728
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: Oc1nc(O)c2c(Cl)cccc2n1
• Canonical SMILES: Oc1nc2cccc(c2c(n1)O)Cl
• InChI: InChI=1S/C8H5ClN2O2/c9-4-2-1-3-5-6(4)7(12)11-8(13)10-5/h1-3H,(H2,10,11,12,13)
• InChIKey: ASCKCOHWDCSDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinazoline-2,4-diol
• IUPAC Traditional name: 5-chloroquinazoline-2,4-diol
• Synonyms: 5-Chloroquinazoline-2,4-diol

Database IDs

• CAS Number: 78754-81-1
• PubChem SID: 180675259
• PubChem CID: 334021

CALCULATED PROPERTIES

• Acid pKa: 11.838801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.69522
• LogD (pH = 7.4): 2.6952045
• Log P: 2.6952202
• Molar Refractivity: 47.8266 cm^3
• Polarizability: 19.176746 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%