6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 48587
• Molecular Formular: C7H12ClN5
• Molecular Mass: 201.65668
• Monoisotopic Mass: 201.07812309
• SMILES: c1(nc(nc(n1)Cl)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)nc(n1)Cl)CC
• InChI: InChI=1S/C7H12ClN5/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3,(H2,9,10,11,12)
• InChIKey: IKPKORYHXFIOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: trietazine-desethyl
• Synonyms: 6-Chloro-N~2~,N~2~-diethyl-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 38902-68-0
• MDL Number: MFCD01632357
• PubChem SID: 162053350
• PubChem CID: 217409

CALCULATED PROPERTIES

• Acid pKa: 15.521531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1122596
• LogD (pH = 7.4): 2.114559
• Log P: 2.1145883
• Molar Refractivity: 56.5384 cm^3
• Polarizability: 19.368078 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false