ethyl 4-[(dichloro-1,3,5-triazin-2-yl)amino]benzoate

• ChemBase ID: 85568
• Molecular Formular: C12H10Cl2N4O2
• Molecular Mass: 313.1394
• Monoisotopic Mass: 312.01808094
• SMILES: n1c(nc(nc1Cl)Cl)Nc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Nc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C12H10Cl2N4O2/c1-2-20-9(19)7-3-5-8(6-4-7)15-12-17-10(13)16-11(14)18-12/h3-6H,2H2,1H3,(H,15,16,17,18)
• InChIKey: CJMBMQDRRCGPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(dichloro-1,3,5-triazin-2-yl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[(dichloro-1,3,5-triazin-2-yl)amino]benzoate
• Synonyms: ethyl 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoate

Database IDs

• MDL Number: MFCD00179628
• PubChem SID: 162072684
• PubChem CID: 2795443

CALCULATED PROPERTIES

• Acid pKa: 10.87915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.151828
• LogD (pH = 7.4): 4.151689
• Log P: 4.1518292
• Molar Refractivity: 78.7249 cm^3
• Polarizability: 28.792614 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true