3-phenyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 43657
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
• InChIKey: BHQNJNLXFVJFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-phenyl-1H-quinazoline-2,4-dione
• Synonyms: 3-Phenyl-1H,3H-quinazoline-2,4-dione; 3-Phenyl-2,4(1H,3H)-quinazolinedione

Database IDs

• CAS Number: 603-23-6
• MDL Number: MFCD00023890
• PubChem SID: 162048420
• PubChem CID: 242637

CALCULATED PROPERTIES

• Acid pKa: 10.405015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.628577
• LogD (pH = 7.4): 2.6281743
• Log P: 2.628582
• Molar Refractivity: 68.4504 cm^3
• Polarizability: 25.235958 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283 °C; 281-283°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%