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

• ChemBase ID: 30554
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(c2ccc(C(=O)O)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
• InChIKey: UCFZVQHKTRSZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)benzoic acid
• Synonyms: 4-(4-Methylpiperazin-1-yl)benzoic acid; 4-(4-methylpiperazino)benzoic acid; 4-(4-Methyl-piperazin-1-yl)-benzoic acid

Database IDs

• CAS Number: 86620-62-4
• MDL Number: MFCD02682063
• PubChem SID: 160993861
• PubChem CID: 736532

CALCULATED PROPERTIES

• Acid pKa: 4.490779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0602072
• LogD (pH = 7.4): -1.1211088
• Log P: -1.0396147
• Molar Refractivity: 63.7929 cm^3
• Polarizability: 23.796835 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-272°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%