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

• ChemBase ID: 231613
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1(nc(nc(n1)N)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(N)nc(n1)N
• InChI: InChI=1S/C10H11N5O/c1-16-7-5-3-2-4-6(7)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)
• InChIKey: GKMGVJQSEMDNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2'-methoxybenzoguanamine
• Synonyms: 6-(2-Methoxy-phenyl)-[1,3,5]triazine-2,4-diamine

Database IDs

• CAS Number: 72775-80-5
• MDL Number: MFCD00458225
• PubChem SID: 164287523
• PubChem CID: 667613

CALCULATED PROPERTIES

• Acid pKa: 15.562012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4335802
• LogD (pH = 7.4): 1.6452094
• Log P: 1.6487162
• Molar Refractivity: 73.6887 cm^3
• Polarizability: 22.726803 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%