2-[4-(3-methylphenyl)piperazin-1-yl]acetic acid

• ChemBase ID: 307757
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(c2cc(ccc2)C)CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C13H18N2O2/c1-11-3-2-4-12(9-11)15-7-5-14(6-8-15)10-13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
• InChIKey: LZRPINZXOKDUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methylphenyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [4-(3-methylphenyl)piperazin-1-yl]acetic acid
• Synonyms: [4-(3-methylphenyl)piperazin-1-yl]acetic acid

Database IDs

• CAS Number: 896523-47-0
• MDL Number: MFCD06742327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80134386
• LogD (pH = 7.4): -0.81768715
• Log P: -0.801327
• Molar Refractivity: 67.6625 cm^3
• Polarizability: 25.590353 Å^3
• Polar Surface Area: 43.78 Å^2