3-[(3S)-3-phenylpiperazin-1-yl]propanoic acid

• ChemBase ID: 815288
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(CCN1C[C@@H](NCC1)c1ccccc1)O
• Canonical SMILES: OC(=O)CCN1CCN[C@H](C1)c1ccccc1
• InChI: InChI=1S/C13H18N2O2/c16-13(17)6-8-15-9-7-14-12(10-15)11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,16,17)/t12-/m1/s1
• InChIKey: BOJSALJGIFJXQR-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1240586-83-7

CALCULATED PROPERTIES

• Acid pKa: 3.5935428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5664798
• LogD (pH = 7.4): -1.4894305
• Log P: -1.4871123
• Molar Refractivity: 65.8103 cm^3
• Polarizability: 26.048658 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%