4,6-dichloro-N-(2-methoxyethyl)-1,3,5-triazin-2-amine

• ChemBase ID: 237762
• Molecular Formular: C6H8Cl2N4O
• Molecular Mass: 223.05992
• Monoisotopic Mass: 222.00751626
• SMILES: n1c(nc(nc1Cl)Cl)NCCOC
• Canonical SMILES: COCCNc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C6H8Cl2N4O/c1-13-3-2-9-6-11-4(7)10-5(8)12-6/h2-3H2,1H3,(H,9,10,11,12)
• InChIKey: FSRCDPFTSUESLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17226234
• PubChem SID: 164293672
• PubChem CID: 53816422

CALCULATED PROPERTIES

• Acid pKa: 13.587979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7774214
• LogD (pH = 7.4): 1.7774211
• Log P: 1.7774214
• Molar Refractivity: 54.7021 cm^3
• Polarizability: 19.229122 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%