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

• ChemBase ID: 252265
• Molecular Formular: C10H9Cl2N5
• Molecular Mass: 270.11796
• Monoisotopic Mass: 269.02350067
• SMILES: c1(nc(nc(n1)CCl)N)Nc1ccc(Cl)cc1
• Canonical SMILES: ClCc1nc(Nc2ccc(cc2)Cl)nc(n1)N
• InChI: InChI=1S/C10H9Cl2N5/c11-5-8-15-9(13)17-10(16-8)14-7-3-1-6(12)2-4-7/h1-4H,5H2,(H3,13,14,15,16,17)
• InChIKey: DTWDHFHKAFSOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30355-61-4
• MDL Number: MFCD03941308
• PubChem SID: 164308175
• PubChem CID: 34943

CALCULATED PROPERTIES

• Log P: 3.2229671
• Molar Refractivity: 69.7826 cm^3
• Polarizability: 25.131588 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.480293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2178755
• LogD (pH = 7.4): 3.222899

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%