6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60844
• Molecular Formular: C11H12ClN5
• Molecular Mass: 249.69948
• Monoisotopic Mass: 249.07812309
• SMILES: c1(nc(nc(n1)CCl)N)Nc1cc(ccc1)C
• Canonical SMILES: ClCc1nc(nc(n1)N)Nc1cccc(c1)C
• InChI: InChI=1S/C11H12ClN5/c1-7-3-2-4-8(5-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
• InChIKey: RRFIGUHVIZZXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(chloromethyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 6-(Chloromethyl)-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 573950-75-1
• MDL Number: MFCD03941316
• PubChem SID: 162026585
• PubChem CID: 936364

CALCULATED PROPERTIES

• Acid pKa: 12.808072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1534975
• LogD (pH = 7.4): 3.1585197
• Log P: 3.1585858
• Molar Refractivity: 70.019 cm^3
• Polarizability: 24.971777 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false