3-butyl-2-hydroxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250565
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(c(nc2c(c1=O)cccc2)O)CCCC
• Canonical SMILES: CCCCn1c(O)nc2c(c1=O)cccc2
• InChI: InChI=1S/C12H14N2O2/c1-2-3-8-14-11(15)9-6-4-5-7-10(9)13-12(14)16/h4-7H,2-3,8H2,1H3,(H,13,16)
• InChIKey: DSSUNKPFKROAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-2-hydroxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-butyl-2-hydroxyquinazolin-4-one
• Synonyms: 3-butyl-2-hydroxyquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD00228488
• PubChem SID: 164306475
• PubChem CID: 246265

CALCULATED PROPERTIES

• Acid pKa: 7.036769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.781947
• LogD (pH = 7.4): 2.2751427
• Log P: 2.7944126
• Molar Refractivity: 63.3015 cm^3
• Polarizability: 22.792858 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.475

Product Information

• Purity: 95%