2,6-dichloro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 287839
• Molecular Formular: C8H4Cl2N2O
• Molecular Mass: 215.03616
• Monoisotopic Mass: 213.97006812
• SMILES: O=c1[nH]c(Cl)nc2c1cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)c(=O)[nH]c(n2)Cl
• InChI: InChI=1S/C8H4Cl2N2O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,(H,11,12,13)
• InChIKey: SHJZIBHISYWVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2,6-dichloro-3H-quinazolin-4-one
• Synonyms: 2,6-Dichloroquinazolin-4(3H)-one

Database IDs

• CAS Number: 20197-87-9
• PubChem SID: 180673370
• PubChem CID: 14221792

CALCULATED PROPERTIES

• Acid pKa: 8.250271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3835297
• LogD (pH = 7.4): 2.3338003
• Log P: 2.384212
• Molar Refractivity: 52.9077 cm^3
• Polarizability: 18.828405 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%