2-(3-methylphenyl)-2-(piperazin-1-yl)acetic acid dihydrochloride

• ChemBase ID: 274146
• Molecular Formular: C13H20Cl2N2O2
• Molecular Mass: 307.2161
• Monoisotopic Mass: 306.09018325
• SMILES: c1(C(N2CCNCC2)C(=O)O)cc(ccc1)C.Cl.Cl
• Canonical SMILES: OC(=O)C(c1cccc(c1)C)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H18N2O2.2ClH/c1-10-3-2-4-11(9-10)12(13(16)17)15-7-5-14-6-8-15;;/h2-4,9,12,14H,5-8H2,1H3,(H,16,17);2*1H
• InChIKey: KGOPEJAFHAITJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838739
• PubChem SID: 164330056
• PubChem CID: 54593041

CALCULATED PROPERTIES

• Acid pKa: 1.7107995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2078072
• LogD (pH = 7.4): -1.0190889
• Log P: -1.0221691
• Molar Refractivity: 66.2272 cm^3
• Polarizability: 25.97003 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%