4-(piperazin-1-yl)benzoic acid

• ChemBase ID: 19039
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2ccc(C(=O)O)cc2)CCNCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C11H14N2O2/c14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
• InChIKey: IAGYKSQGLCAAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(piperazin-1-yl)benzoic acid
• Synonyms: 4-piperazin-1-ylbenzoic acid; 4-Piperazin-1-yl-benzoic acid; 1-(4-Carboxyphenyl)piperazine; 4-(Piperazin-1-yl)benzoic acid

Database IDs

• CAS Number: 85474-75-5
• MDL Number: MFCD03444417
• PubChem SID: 160982346
• PubChem CID: 1180477

CALCULATED PROPERTIES

• Acid pKa: 4.6602488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3087053
• LogD (pH = 7.4): -1.2734348
• Log P: -1.2669133
• Molar Refractivity: 58.4982 cm^3
• Polarizability: 21.95827 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%