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

• ChemBase ID: 249606
• Molecular Formular: C4H6ClN5
• Molecular Mass: 159.57694
• Monoisotopic Mass: 159.0311729
• SMILES: n1c(nc(nc1N)CCl)N
• Canonical SMILES: ClCc1nc(N)nc(n1)N
• InChI: InChI=1S/C4H6ClN5/c5-1-2-8-3(6)10-4(7)9-2/h1H2,(H4,6,7,8,9,10)
• InChIKey: PEHJTVMOGGJPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10581-62-1
• MDL Number: MFCD07310139
• PubChem SID: 164305516
• PubChem CID: 25406

CALCULATED PROPERTIES

• Acid pKa: 15.439247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.51585615
• LogD (pH = 7.4): 0.57779115
• Log P: 0.57864136
• Molar Refractivity: 41.192 cm^3
• Polarizability: 13.74716 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -2.578

Product Information

• Purity: 95%