2-(morpholin-4-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232478
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=c1[nH]c(CN2CCOCC2)nc2c1cccc2
• InChI: InChI=1S/C13H15N3O2/c17-13-10-3-1-2-4-11(10)14-12(15-13)9-16-5-7-18-8-6-16/h1-4H,5-9H2,(H,14,15,17)
• InChIKey: RXDXFLNNVDAKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3552-64-5
• PubChem SID: 164288388
• PubChem CID: 728083

CALCULATED PROPERTIES

• Acid pKa: 9.657005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4215669
• LogD (pH = 7.4): 0.4440535
• Log P: 0.44643855
• Molar Refractivity: 69.8934 cm^3
• Polarizability: 25.688486 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.052

Product Information

• Purity: 95%