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

• ChemBase ID: 66639
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1ccc(cc1)CN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
• InChIKey: ZJUXJQSYXBYFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(4-Methyl-1-piperazinyl)methyl]benzoic Acid Dihydrochloride; 4-(4-Methylpiperazinomethyl)benzoic Acid, Dihydrochloride; 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid; 4-(4-Methyl-1-piperazinylmethyl)benzoic acid; 4-(4-甲基-1-哌啶基甲基)苯硼酸

Database IDs

• CAS Number: 106261-48-7; 106261-49-8
• MDL Number: MFCD01632530
• PubChem SID: 162032376
• PubChem CID: 4769782

CALCULATED PROPERTIES

• Acid pKa: 2.4874427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3115808
• LogD (pH = 7.4): -1.3309678
• Log P: -1.3067889
• Molar Refractivity: 67.907 cm^3
• Polarizability: 26.018839 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >250°C dec.

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%