2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 232390
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: n1c(ncnc1N)Nc1c(C)cccc1
• Canonical SMILES: Nc1ncnc(n1)Nc1ccccc1C
• InChI: InChI=1S/C10H11N5/c1-7-4-2-3-5-8(7)14-10-13-6-12-9(11)15-10/h2-6H,1H3,(H3,11,12,13,14,15)
• InChIKey: VPTQIRCDUIAJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-o-Tolyl-[1,3,5]triazine-2,4-diamine

Database IDs

• CAS Number: 58759-26-5
• MDL Number: MFCD00547705
• PubChem SID: 164288300
• PubChem CID: 704942

CALCULATED PROPERTIES

• Acid pKa: 13.098111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2937875
• LogD (pH = 7.4): 2.337142
• Log P: 2.3377252
• Molar Refractivity: 60.6414 cm^3
• Polarizability: 21.284966 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%