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

• ChemBase ID: 120178
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
• InChIKey: LFGZKCYBINPOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 607-19-2
• MDL Number: MFCD01534101
• PubChem SID: 162214531
• PubChem CID: 344385

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6205865
• Log P: 1.6206236
• Molar Refractivity: 48.6728 cm^3
• Polarizability: 17.344591 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.44551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6206232

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%