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

• ChemBase ID: 258571
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCO
• Canonical SMILES: OCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2O3/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15)
• InChIKey: DSUNWRHRAQZLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1207-75-6
• MDL Number: MFCD00052597
• PubChem SID: 164314481
• PubChem CID: 71016

CALCULATED PROPERTIES

• Acid pKa: 11.419848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93052113
• LogD (pH = 7.4): 0.9304822
• Log P: 0.9305216
• Molar Refractivity: 54.9651 cm^3
• Polarizability: 19.840565 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%