5-chloro-1,4-dihydroquinazolin-4-one

• ChemBase ID: 797638
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1ccc2[nH]cnc(=O)c2c1Cl
• Canonical SMILES: Clc1cccc2c1c(=O)nc[nH]2
• InChI: InChI=1S/C8H5ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
• InChIKey: ZDPCOXNOQQRKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-1H-quinazolin-4-one
• Synonyms: 5-Chloroquinazolin-4(1H)-one

Database IDs

• CAS Number: 60233-66-1

CALCULATED PROPERTIES

• Acid pKa: 8.228955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8456275
• LogD (pH = 7.4): 1.7895507
• Log P: 1.8463973
• Molar Refractivity: 47.2708 cm^3
• Polarizability: 17.119482 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%