2-chloro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 241474
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: [nH]1c(=O)c2c(nc1Cl)cccc2
• Canonical SMILES: Clc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C8H5ClN2O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H,10,11,12)
• InChIKey: CNGRGEDXKHIFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-chloro-3H-quinazolin-4-one
• Synonyms: 2-chloro-3,4-dihydroquinazolin-4-one; 2-Chloroquinazolin-4(3H)-one

Database IDs

• CAS Number: 607-69-2
• MDL Number: MFCD04086742
• PubChem SID: 164297384
• PubChem CID: 4088715

CALCULATED PROPERTIES

• Acid pKa: 8.29477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7795519
• LogD (pH = 7.4): 1.7343497
• Log P: 1.7801672
• Molar Refractivity: 48.1029 cm^3
• Polarizability: 16.87965 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%; 95+%