2-[(benzylamino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 252602
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1ccccc1
• Canonical SMILES: O=c1[nH]c(CNCc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C16H15N3O/c20-16-13-8-4-5-9-14(13)18-15(19-16)11-17-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,18,19,20)
• InChIKey: BXOOKCLRLNBGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzylamino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(benzylamino)methyl]-3H-quinazolin-4-one
• Synonyms: 2-[(benzylamino)methyl]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD07759152
• PubChem SID: 164308512
• PubChem CID: 16227321

CALCULATED PROPERTIES

• Acid pKa: 9.669861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30152023
• LogD (pH = 7.4): 1.7844762
• Log P: 2.006364
• Molar Refractivity: 80.1368 cm^3
• Polarizability: 29.785265 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%