2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 48551
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H16ClN3O2/c13-11-10(2-1-3-14-11)12(18)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-9H2
• InChIKey: BNACZUSUOTVJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethanol
• Synonyms: (2-Chloro-3-pyridinyl)[4-(2-hydroxyethyl)-1-piperazinyl]methanone

Database IDs

• MDL Number: MFCD03232385
• PubChem SID: 162053314
• PubChem CID: 901015

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99821746
• LogD (pH = 7.4): -0.015816482
• Log P: 0.034805235
• Molar Refractivity: 70.9814 cm^3
• Polarizability: 26.733805 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false