3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase ID: 255799
• Molecular Formular: C14H22Cl2N2O2
• Molecular Mass: 321.24268
• Monoisotopic Mass: 320.10583331
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1cccc(c1)C.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18;;/h2-4,11H,5-10H2,1H3,(H,17,18);2*1H
• InChIKey: IFZYNXNZXSKQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10666927
• PubChem SID: 164311709
• PubChem CID: 43810604

CALCULATED PROPERTIES

• Acid pKa: 3.7106688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5621124
• LogD (pH = 7.4): -0.5888174
• Log P: -0.55906445
• Molar Refractivity: 72.3619 cm^3
• Polarizability: 27.430698 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.511

Product Information

• Purity: 95%