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

• ChemBase ID: 312158
• Molecular Formular: C10H10ClN5
• Molecular Mass: 235.6729
• Monoisotopic Mass: 235.06247303
• SMILES: n1c(ncnc1N)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: Nc1ncnc(n1)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C10H10ClN5/c1-6-7(11)3-2-4-8(6)15-10-14-5-13-9(12)16-10/h2-5H,1H3,(H3,12,13,14,15,16)
• InChIKey: XYWGUTRJUZSEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 879624-53-0
• MDL Number: MFCD07157548

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.898299
• LogD (pH = 7.4): 2.941192
• Log P: 2.9417698
• Molar Refractivity: 65.4462 cm^3
• Polarizability: 23.1846 Å^3
• Polar Surface Area: 76.72 Å^2