3-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60784
• Molecular Formular: C14H8Cl2N2O2
• Molecular Mass: 307.13152
• Monoisotopic Mass: 305.99628287
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)n1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H8Cl2N2O2/c15-10-6-5-8(7-11(10)16)18-13(19)9-3-1-2-4-12(9)17-14(18)20/h1-7H,(H,17,20)
• InChIKey: YZAGMQVSLPFPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-1H-quinazoline-2,4-dione
• Synonyms: 3-(3,4-Dichlorophenyl)quinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD01024985
• PubChem SID: 162026525
• PubChem CID: 478827

CALCULATED PROPERTIES

• Acid pKa: 10.404629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8366663
• LogD (pH = 7.4): 3.8362634
• Log P: 3.8366714
• Molar Refractivity: 78.06 cm^3
• Polarizability: 29.076067 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false