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

• ChemBase ID: 255014
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(C(=O)CCCl)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: ClCCC(=O)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C14H19ClN2O2/c1-19-13-4-2-12(3-5-13)16-8-10-17(11-9-16)14(18)6-7-15/h2-5H,6-11H2,1H3
• InChIKey: GQZCLVYVGQNBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09809199
• PubChem SID: 164310924
• PubChem CID: 20113708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7587672
• LogD (pH = 7.4): 1.77182
• Log P: 1.7719889
• Molar Refractivity: 76.7237 cm^3
• Polarizability: 29.195438 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.742

Product Information

• Purity: 95%