1-benzylpiperazine-2-carboxylic acid

• ChemBase ID: 805350
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(CNCCN1Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CNCCN1Cc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)11-8-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,15,16)
• InChIKey: JTSDYZKPLWDUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 1-benzylpiperazine-2-carboxylic acid
• Synonyms: 1-BENZYLPIPERAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 180285-25-0

CALCULATED PROPERTIES

• Acid pKa: 1.1421046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7434653
• LogD (pH = 7.4): -1.5482633
• Log P: -1.5513821
• Molar Refractivity: 61.186 cm^3
• Polarizability: 24.207935 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%