4,6-dichloro-N-methyl-1,3,5-triazin-2-amine

• ChemBase ID: 237557
• Molecular Formular: C4H4Cl2N4
• Molecular Mass: 179.00736
• Monoisotopic Mass: 177.98130151
• SMILES: n1c(nc(nc1Cl)Cl)NC
• Canonical SMILES: CNc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C4H4Cl2N4/c1-7-4-9-2(5)8-3(6)10-4/h1H3,(H,7,8,9,10)
• InChIKey: QRTBWWIIFMMESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-methyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-methyl-1,3,5-triazin-2-amine
• Synonyms: 4,6-dichloro-N-methyl-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD02940333
• PubChem SID: 164293467
• PubChem CID: 312201

CALCULATED PROPERTIES

• Acid pKa: 14.964125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8243968
• LogD (pH = 7.4): 1.8243968
• Log P: 1.8243968
• Molar Refractivity: 43.6586 cm^3
• Polarizability: 14.845088 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%