2-[2-(chloromethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]acetamide

• ChemBase ID: 249883
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: n1(c(=O)c2c(nc1CCl)cccc2)CC(=O)N
• Canonical SMILES: ClCc1nc2ccccc2c(=O)n1CC(=O)N
• InChI: InChI=1S/C11H10ClN3O2/c12-5-10-14-8-4-2-1-3-7(8)11(17)15(10)6-9(13)16/h1-4H,5-6H2,(H2,13,16)
• InChIKey: VDJLNTWQOAOWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]acetamide
• IUPAC Traditional name: 2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]acetamide
• Synonyms: 2-[2-(chloromethyl)-4-oxoquinazolin-3(4H)-yl]acetamide

Database IDs

• MDL Number: MFCD07325393
• PubChem SID: 164305793
• PubChem CID: 4962769

CALCULATED PROPERTIES

• Acid pKa: 14.67238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2053233
• LogD (pH = 7.4): 0.20549886
• Log P: 0.20550106
• Molar Refractivity: 64.9466 cm^3
• Polarizability: 23.630844 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.148

Product Information

• Purity: 95%