4-(4-benzylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-amine

• ChemBase ID: 48599
• Molecular Formular: C14H17ClN6
• Molecular Mass: 304.77798
• Monoisotopic Mass: 304.12032225
• SMILES: c1(nc(nc(n1)Cl)N)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H17ClN6/c15-12-17-13(16)19-14(18-12)21-8-6-20(7-9-21)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,16,17,18,19)
• InChIKey: YXWDZUNQSRAHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-amine
• Synonyms: 4-(4-Benzyl-1-piperazinyl)-6-chloro-1,3,5-triazin-2-ylamine

Database IDs

• MDL Number: MFCD13561895
• PubChem SID: 162053362
• PubChem CID: 53409903

CALCULATED PROPERTIES

• Acid pKa: 15.517613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1289642
• LogD (pH = 7.4): 2.6975174
• Log P: 2.972565
• Molar Refractivity: 87.7039 cm^3
• Polarizability: 31.540668 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false