3-chloro-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 254958
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(=O)CCCl)CCN(c2ncccc2)CC1
• Canonical SMILES: ClCCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C12H16ClN3O/c13-5-4-12(17)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2
• InChIKey: FJEZAOCOLXYADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-chloro-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-(3-chloropropanoyl)-4-pyridin-2-ylpiperazine

Database IDs

• MDL Number: MFCD09808364
• PubChem SID: 164310868
• PubChem CID: 20112423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43940696
• LogD (pH = 7.4): 1.2645091
• Log P: 1.3064452
• Molar Refractivity: 68.4171 cm^3
• Polarizability: 25.786793 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.229

Product Information

• Purity: 95%