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

• ChemBase ID: 233740
• Molecular Formular: C12H14ClN5
• Molecular Mass: 263.72606
• Monoisotopic Mass: 263.09377315
• SMILES: c1(nc(nc(n1)CCl)N)Nc1c(CC)cccc1
• Canonical SMILES: ClCc1nc(nc(n1)N)Nc1ccccc1CC
• InChI: InChI=1S/C12H14ClN5/c1-2-8-5-3-4-6-9(8)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)
• InChIKey: KMWKAMTWYKHTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621645
• PubChem SID: 164289650
• PubChem CID: 2393892

CALCULATED PROPERTIES

• Acid pKa: 12.91613
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5737815
• LogD (pH = 7.4): 3.57876
• Log P: 3.578825
• Molar Refractivity: 74.62 cm^3
• Polarizability: 26.804806 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 149°C
• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%