2-[(3S)-3-phenylpiperazin-1-yl]acetic acid

• ChemBase ID: 815217
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(C(=O)O)N1C[C@@H](NCC1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCN[C@H](C1)c1ccccc1
• InChI: InChI=1S/C12H16N2O2/c15-12(16)9-14-7-6-13-11(8-14)10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,15,16)/t11-/m1/s1
• InChIKey: VIHVTSWVUHMYOU-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-phenylpiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-phenylpiperazin-1-yl]acetic acid
• Synonyms: (S)-2-(3-phenylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1240590-15-1

CALCULATED PROPERTIES

• Acid pKa: 1.7917135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8794062
• LogD (pH = 7.4): -1.7845813
• Log P: -1.7854004
• Molar Refractivity: 61.1109 cm^3
• Polarizability: 24.20731 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%