4-chloro-5,6,7,8-tetrahydroquinazolin-7-one

• ChemBase ID: 802473
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1C(=O)Cc2ncnc(c2C1)Cl
• Canonical SMILES: O=C1CCc2c(C1)ncnc2Cl
• InChI: InChI=1S/C8H7ClN2O/c9-8-6-2-1-5(12)3-7(6)10-4-11-8/h4H,1-3H2
• InChIKey: KPBCKNVWHZFTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 4-chloro-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 4-CHLORO-5,6,7,8-TETRAHYDROQUINAZOLIN-7-ONE

Database IDs

• CAS Number: 944902-48-1

CALCULATED PROPERTIES

• Acid pKa: 12.339334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5328392
• LogD (pH = 7.4): 1.5328391
• Log P: 1.5328441
• Molar Refractivity: 46.34 cm^3
• Polarizability: 17.242004 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%