(2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol

• ChemBase ID: 291796
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: OC[C@@H](O)CN1CCN(c2ccccc2)CC1
• Canonical SMILES: OC[C@H](CN1CCN(CC1)c1ccccc1)O
• InChI: InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1
• InChIKey: PTVWPYVOOKLBCG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol
• IUPAC Traditional name: levodropropizine
• Synonyms: Levodropropizine; (S)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol

Database IDs

• CAS Number: 99291-25-5
• PubChem SID: 180677327
• PubChem CID: 65859

CALCULATED PROPERTIES

• Acid pKa: 13.997467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5244824
• LogD (pH = 7.4): 0.16557367
• Log P: 0.6079723
• Molar Refractivity: 68.7915 cm^3
• Polarizability: 26.394426 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Histamine Receptor

Product Information

• Purity: 95+%
• Salt Data: Free Base