4-methoxy-6-phenyl-1,3,5-triazin-2-amine

• ChemBase ID: 37120
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1(nc(nc(n1)OC)N)c1ccccc1
• Canonical SMILES: COc1nc(N)nc(n1)c1ccccc1
• InChI: InChI=1S/C10H10N4O/c1-15-10-13-8(12-9(11)14-10)7-5-3-2-4-6-7/h2-6H,1H3,(H2,11,12,13,14)
• InChIKey: RJBSTXIIQYFNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-phenyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-methoxy-6-phenyl-1,3,5-triazin-2-amine
• Synonyms: 4-Methoxy-6-phenyl-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 30369-38-1
• MDL Number: MFCD00458219
• PubChem SID: 161000427
• PubChem CID: 35254

CALCULATED PROPERTIES

• Acid pKa: 15.268289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4284332
• LogD (pH = 7.4): 2.4294167
• Log P: 2.4294293
• Molar Refractivity: 68.9883 cm^3
• Polarizability: 21.58871 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false