6,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 812386
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(cc(c2nc[nH]c(=O)c2c1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C10H10N2O/c1-6-3-7(2)9-8(4-6)10(13)12-5-11-9/h3-5H,1-2H3,(H,11,12,13)
• InChIKey: HZRITHNUYUGNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,8-dimethyl-3H-quinazolin-4-one
• Synonyms: 6,8-DIMETHYLQUINAZOLIN-4(3H)-ONE

Database IDs

• CAS Number: 79263-04-0

CALCULATED PROPERTIES

• Acid pKa: 10.22202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7377303
• LogD (pH = 7.4): 1.7512615
• Log P: 1.7515845
• Molar Refractivity: 52.9818 cm^3
• Polarizability: 18.509539 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%