4-(piperazin-1-ylmethyl)benzoic acid

• ChemBase ID: 176761
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1CNCCN1Cc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2,(H,15,16)
• InChIKey: PNRGRAZXFRLSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(piperazin-1-ylmethyl)benzoic acid
• Synonyms: 4-(1-piperazinylmethyl)benzoic Acid Hydrochloride; 4-(Piperazinomethyl)benzoic Acid, Dihydrochloride

Database IDs

• CAS Number: 86620-70-4
• PubChem SID: 164232671
• PubChem CID: 17606055

CALCULATED PROPERTIES

• Acid pKa: 3.530375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5638613
• LogD (pH = 7.4): -1.4819505
• Log P: -1.4809132
• Molar Refractivity: 62.6123 cm^3
• Polarizability: 24.177605 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 312-340°C dec.