2-cyclopropyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 117933
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C1CC1
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C11H10N2O/c14-11-8-3-1-2-4-9(8)12-10(13-11)7-5-6-7/h1-4,7H,5-6H2,(H,12,13,14)
• InChIKey: YXPNOKUONQBBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-cyclopropyl-3H-quinazolin-4-one
• Synonyms: 2-cyclopropylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04231637
• PubChem SID: 162091176
• PubChem CID: 795663

CALCULATED PROPERTIES

• Acid pKa: 9.860981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5448703
• LogD (pH = 7.4): 1.552428
• Log P: 1.5532367
• Molar Refractivity: 54.7891 cm^3
• Polarizability: 19.775383 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.376

Product Information

• Purity: 95+%