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

• ChemBase ID: 239110
• Molecular Formular: C11H12ClN5
• Molecular Mass: 249.69948
• Monoisotopic Mass: 249.07812309
• SMILES: c1(nc(nc(n1)CCl)N)Nc1ccc(cc1)C
• Canonical SMILES: ClCc1nc(Nc2ccc(cc2)C)nc(n1)N
• InChI: InChI=1S/C11H12ClN5/c1-7-2-4-8(5-3-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
• InChIKey: NDCXQFXHUZSBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99860-36-3
• MDL Number: MFCD03941302
• PubChem SID: 164295020
• PubChem CID: 935910

CALCULATED PROPERTIES

• Acid pKa: 13.0825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1534455
• LogD (pH = 7.4): 3.1585197
• Log P: 3.1585858
• Molar Refractivity: 70.019 cm^3
• Polarizability: 24.971064 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%