3-(2-chloroethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60776
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CCCl
• Canonical SMILES: ClCCn1c(=O)[nH]c2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C12H13ClN2O4/c1-18-9-5-7-8(6-10(9)19-2)14-12(17)15(4-3-13)11(7)16/h5-6H,3-4H2,1-2H3,(H,14,17)
• InChIKey: WTZNVCLWQHGBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(2-chloroethyl)-6,7-dimethoxy-1H-quinazoline-2,4-dione
• Synonyms: 3-(2-Chloroethyl)-6,7-dimethoxyquinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD02676039
• PubChem SID: 162026517
• PubChem CID: 4180978

CALCULATED PROPERTIES

• Acid pKa: 11.4418955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9697704
• LogD (pH = 7.4): 1.9697335
• Log P: 1.9697709
• Molar Refractivity: 70.9425 cm^3
• Polarizability: 26.171877 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false