3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

• ChemBase ID: 66449
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1cc(ccc1)CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H18N2O2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
• InChIKey: SMSCFZLMSBEZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
• Synonyms: 3-(4-Methylpiperazin-1-ylmethyl)benzoic acid

Database IDs

• CAS Number: 514209-42-8
• MDL Number: MFCD01202932
• PubChem SID: 162032187
• PubChem CID: 16771242

CALCULATED PROPERTIES

• Acid pKa: 3.8242161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3085666
• LogD (pH = 7.4): -1.3394428
• Log P: -1.3044742
• Molar Refractivity: 67.907 cm^3
• Polarizability: 26.018888 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%