2,2,5-trimethyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 256247
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1(=O)NC(Nc2c1c(ccc2)C)(C)C
• Canonical SMILES: O=C1NC(C)(C)Nc2c1c(C)ccc2
• InChI: InChI=1S/C11H14N2O/c1-7-5-4-6-8-9(7)10(14)13-11(2,3)12-8/h4-6,12H,1-3H3,(H,13,14)
• InChIKey: VZOLAWDQFFKHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5-trimethyl-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2,2,5-trimethyl-1,3-dihydroquinazolin-4-one
• Synonyms: 2,2,5-trimethyl-2,3-dihydroquinazolin-4(1H)-one

Database IDs

• MDL Number: MFCD10686823
• PubChem SID: 164312157
• PubChem CID: 28819455

CALCULATED PROPERTIES

• Acid pKa: 13.794884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0999122
• LogD (pH = 7.4): 2.0999331
• Log P: 2.0999334
• Molar Refractivity: 57.9727 cm^3
• Polarizability: 20.858662 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.108

Product Information

• Purity: 95%