2,5-dichloroquinazolin-4-ol

• ChemBase ID: 289705
• Molecular Formular: C8H4Cl2N2O
• Molecular Mass: 215.03616
• Monoisotopic Mass: 213.97006812
• SMILES: Oc1c2c(Cl)cccc2nc(Cl)n1
• Canonical SMILES: Clc1nc(O)c2c(n1)cccc2Cl
• InChI: InChI=1S/C8H4Cl2N2O/c9-4-2-1-3-5-6(4)7(13)12-8(10)11-5/h1-3H,(H,11,12,13)
• InChIKey: NMCPFNYWLIXCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloroquinazolin-4-ol
• IUPAC Traditional name: 2,5-dichloroquinazolin-4-ol
• Synonyms: 2,5-Dichloroquinazolin-4-ol

Database IDs

• CAS Number: 1107694-73-4
• PubChem SID: 180675236
• PubChem CID: 34181691

CALCULATED PROPERTIES

• Acid pKa: 11.176287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2285488
• LogD (pH = 7.4): 3.2284782
• Log P: 3.2285497
• Molar Refractivity: 51.3983 cm^3
• Polarizability: 20.572847 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%