3-(piperazin-1-yl)benzoic acid

• ChemBase ID: 78453
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2cccc(c2)C(=O)O)CCNCC1
• Canonical SMILES: OC(=O)c1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2,(H,14,15)
• InChIKey: GHDMVTUOLYXWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(piperazin-1-yl)benzoic acid
• Synonyms: 3-piperazin-1-ylbenzoic acid; 3-(Piperazin-1-yl)benzoic acid 97%; 3-(PIPERAZIN-1-YL)BENZOIC ACID; 3-Piperazin-1-yl-benzoic acid

Database IDs

• CAS Number: 446831-28-3
• MDL Number: MFCD03444416
• PubChem SID: 162043220
• PubChem CID: 2760433

CALCULATED PROPERTIES

• Acid pKa: 4.7248797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3147666
• LogD (pH = 7.4): -1.2726444
• Log P: -1.2661891
• Molar Refractivity: 58.4982 cm^3
• Polarizability: 21.958979 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%; 98%