2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 18410
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: N1(c2c(cc(cc2)N)Cl)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C12H18ClN3O/c13-11-9-10(14)1-2-12(11)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2
• InChIKey: WMXXTQAESAQMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(4-Amino-2-chloro-phenyl)-piperazin-1-yl]-ethanol

Database IDs

• MDL Number: MFCD08056118
• PubChem SID: 160981717
• PubChem CID: 6486611

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47282672
• LogD (pH = 7.4): 0.89609414
• Log P: 1.013426
• Molar Refractivity: 72.3342 cm^3
• Polarizability: 26.951502 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false