2-[(2S)-2-benzylpiperazin-1-yl]acetic acid

• ChemBase ID: 815236
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(C(=O)O)N1[C@H](CNCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)CN1CCNC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c16-13(17)10-15-7-6-14-9-12(15)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,16,17)/t12-/m0/s1
• InChIKey: MTLVTAVCXAJSPM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-benzylpiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(2S)-2-benzylpiperazin-1-yl]acetic acid
• Synonyms: (S)-2-(2-benzylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1240586-69-9

CALCULATED PROPERTIES

• Acid pKa: 1.9172388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7123067
• LogD (pH = 7.4): -1.4920429
• Log P: -1.4918798
• Molar Refractivity: 65.8659 cm^3
• Polarizability: 25.974712 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%