3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid

• ChemBase ID: 117961
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(Cc2ccc(Cl)cc2)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2O2/c15-13-3-1-12(2-4-13)11-17-9-7-16(8-10-17)6-5-14(18)19/h1-4H,5-11H2,(H,18,19)
• InChIKey: JHXKZIFYQWKUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid
• Synonyms: 3-[4-(4-Chlorobenzyl)piperazin-1-yl]propanoic acid dihydrochloride

Database IDs

• PubChem SID: 162105795
• PubChem CID: 17571620

CALCULATED PROPERTIES

• Acid pKa: 3.5701606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6462808
• LogD (pH = 7.4): -0.66615677
• Log P: -0.6440628
• Molar Refractivity: 76.2396 cm^3
• Polarizability: 29.764006 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.665

Product Information

• Purity: 95+%
• Salt Data: 2 HCl