3-(4-methylpiperazin-1-yl)benzoic acid

• ChemBase ID: 66714
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(c1cc(ccc1)N1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
• InChIKey: HALATUFUWLWCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 215309-01-6
• MDL Number: MFCD06742238
• PubChem SID: 162032450
• PubChem CID: 4741681

CALCULATED PROPERTIES

• Acid pKa: 4.539647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0512635
• LogD (pH = 7.4): -1.1094195
• Log P: -1.0279912
• Molar Refractivity: 63.7929 cm^3
• Polarizability: 23.797548 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%