7-chloroquinazolin-4-ol

• ChemBase ID: 68415
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1cnc(c2ccc(cc12)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncnc2O
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
• InChIKey: PMLONMIODRHERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroquinazolin-4-ol
• IUPAC Traditional name: 7-chloroquinazolin-4-ol
• Synonyms: 7-Chloro-4-hydroxyquinazoline

Database IDs

• CAS Number: 31374-18-2
• PubChem SID: 162034146
• PubChem CID: 239202

CALCULATED PROPERTIES

• Acid pKa: 12.583157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3199985
• LogD (pH = 7.4): 2.3199966
• Log P: 2.3199995
• Molar Refractivity: 45.8997 cm^3
• Polarizability: 18.529726 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%