2-[4-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 48608
• Molecular Formular: C9H15ClN6O
• Molecular Mass: 258.708
• Monoisotopic Mass: 258.09958681
• SMILES: c1(nc(nc(n1)Cl)N)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc(N)nc(n1)Cl
• InChI: InChI=1S/C9H15ClN6O/c10-7-12-8(11)14-9(13-7)16-3-1-15(2-4-16)5-6-17/h17H,1-6H2,(H2,11,12,13,14)
• InChIKey: FATTULMSCULBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-amino-6-chloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(4-Amino-6-chloro-1,3,5-triazin-2-yl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD13561903
• PubChem SID: 162053371
• PubChem CID: 53408916

CALCULATED PROPERTIES

• Acid pKa: 15.252687
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.83932006
• LogD (pH = 7.4): 0.4428054
• Log P: 0.5579899
• Molar Refractivity: 69.3836 cm^3
• Polarizability: 24.51419 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false