6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

• ChemBase ID: 244729
• Molecular Formular: C11H16ClN5
• Molecular Mass: 253.73124
• Monoisotopic Mass: 253.10942322
• SMILES: C1(=NC(=NC(N1c1ccccc1)(C)C)N)N.Cl
• Canonical SMILES: NC1=NC(N(C(=N1)N)c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C11H15N5.ClH/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8;/h3-7H,1-2H3,(H4,12,13,14,15);1H
• InChIKey: QDPFZWLLUCPLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC Traditional name: 6,6-dimethyl-1-phenyl-1,3,5-triazine-2,4-diamine hydrochloride
• Synonyms: 6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

Database IDs

• CAS Number: 63979-37-3
• MDL Number: MFCD00704894
• PubChem SID: 164300639
• PubChem CID: 102185

CALCULATED PROPERTIES

• Acid pKa: 19.700163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5551784
• LogD (pH = 7.4): -0.17671484
• Log P: 1.0971068
• Molar Refractivity: 64.0348 cm^3
• Polarizability: 23.665606 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%
• Salt Data: HCl