2-(3,5-dichloro-2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 75261
• Molecular Formular: C14H8Cl2N2O2
• Molecular Mass: 307.13152
• Monoisotopic Mass: 305.99628287
• SMILES: [nH]1c(nc2ccccc2c1=O)c1cc(cc(c1O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)c1nc2ccccc2c(=O)[nH]1)O
• InChI: InChI=1S/C14H8Cl2N2O2/c15-7-5-9(12(19)10(16)6-7)13-17-11-4-2-1-3-8(11)14(20)18-13/h1-6,19H,(H,17,18,20)
• InChIKey: IZKYBVYMLNWKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichloro-2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(3,5-dichloro-2-hydroxyphenyl)-3H-quinazolin-4-one
• Synonyms: 2-(3',5'-Dichloro-2'-hydroxyphenyl)-4-quinazoline

Database IDs

• CAS Number: 1033-16-5
• MDL Number: MFCD04038942
• PubChem SID: 162040179
• PubChem CID: 5463990

CALCULATED PROPERTIES

• Acid pKa: 6.7000365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5057864
• LogD (pH = 7.4): 2.7701175
• Log P: 3.532139
• Molar Refractivity: 79.6509 cm^3
• Polarizability: 28.995964 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true