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

• ChemBase ID: 249449
• Molecular Formular: C10H10ClN5
• Molecular Mass: 235.6729
• Monoisotopic Mass: 235.06247303
• SMILES: c1(nc(nc(n1)CCl)N)Nc1ccccc1
• Canonical SMILES: ClCc1nc(Nc2ccccc2)nc(n1)N
• InChI: InChI=1S/C10H10ClN5/c11-6-8-14-9(12)16-10(15-8)13-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16)
• InChIKey: ZEXYPLRLARKYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30355-60-3
• MDL Number: MFCD00085524
• PubChem SID: 164305359
• PubChem CID: 34942

CALCULATED PROPERTIES

• Acid pKa: 12.728529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6536825
• LogD (pH = 7.4): 2.6587124
• Log P: 2.658779
• Molar Refractivity: 64.9778 cm^3
• Polarizability: 23.214085 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%