2-(piperazin-1-yl)benzoic acid

• ChemBase ID: 73888
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2ccccc2C(=O)O)CCNCC1
• Canonical SMILES: OC(=O)c1ccccc1N1CCNCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
• InChIKey: ZYLZQIMSYNAILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)benzoic acid
• IUPAC Traditional name: 2-(piperazin-1-yl)benzoic acid
• Synonyms: 2-piperazin-1-ylbenzoic acid; 1-(2-Carboxyphenyl)piperazine; 2-(Piperazin-1-yl)benzoic acid 97%

Database IDs

• CAS Number: 446831-27-2
• MDL Number: MFCD03095640
• PubChem SID: 162038807
• PubChem CID: 2760432

CALCULATED PROPERTIES

• Acid pKa: 4.4698677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2948098
• LogD (pH = 7.4): -1.2760781
• Log P: -1.2689363
• Molar Refractivity: 58.4982 cm^3
• Polarizability: 21.960297 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243°C

Safety Information

• Storage Warning: Irritant