2-(chloromethyl)-6,7-dimethoxy-3-(2-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232847
• Molecular Formular: C14H15ClN2O4
• Molecular Mass: 310.7329
• Monoisotopic Mass: 310.07203465
• SMILES: n1(c(=O)c2c(nc1CCl)cc(c(c2)OC)OC)CC(=O)C
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)C)CCl
• InChI: InChI=1S/C14H15ClN2O4/c1-8(18)7-17-13(6-15)16-10-5-12(21-3)11(20-2)4-9(10)14(17)19/h4-5H,6-7H2,1-3H3
• InChIKey: KFPGUOHENQBQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6,7-dimethoxy-3-(2-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-6,7-dimethoxy-3-(2-oxopropyl)quinazolin-4-one
• Synonyms: 2-(chloromethyl)-6,7-dimethoxy-3-(2-oxopropyl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD05263127
• PubChem SID: 164288757
• PubChem CID: 2113259

CALCULATED PROPERTIES

• Acid pKa: 18.717442
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0266454
• LogD (pH = 7.4): 1.0267256
• Log P: 1.0267267
• Molar Refractivity: 79.6019 cm^3
• Polarizability: 29.401613 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%