methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 121850
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(=O)c2c(nc([nH]1)CCl)cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc([nH]c2=O)CCl
• InChI: InChI=1S/C11H9ClN2O3/c1-17-11(16)6-2-3-7-8(4-6)13-9(5-12)14-10(7)15/h2-4H,5H2,1H3,(H,13,14,15)
• InChIKey: AKOLVCTUEUWOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate
• Synonyms: methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate; 2-Chloromethyl-4-oxo-3,4-dihydro-quinazoline-7-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD04621457
• PubChem SID: 162216203
• PubChem CID: 2393465

CALCULATED PROPERTIES

• Acid pKa: 9.533901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3142054
• LogD (pH = 7.4): 1.3114493
• Log P: 1.3142613
• Molar Refractivity: 64.1684 cm^3
• Polarizability: 23.190002 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%