bis(2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethan-1-one); sulfuric acid

• ChemBase ID: 207633
• Molecular Formular: C44H56N2O8S
• Molecular Mass: 772.98904
• Monoisotopic Mass: 772.37573776
• SMILES: S(=O)(=O)(O)O.N1([C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](c1ccccc1)O)C.N1([C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](c1ccccc1)O)C
• Canonical SMILES: OS(=O)(=O)O.O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1.O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1
• InChI: InChI=1S/2C22H27NO2.H2O4S/c2*1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18;1-5(2,3)4/h2*2-7,9-12,19-21,24H,8,13-16H2,1H3;(H2,1,2,3,4)/t2*19-,20+,21-;/m00./s1
• InChIKey: GRZMOSSVIPFGFF-GNJLJDPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethan-1-one); sulfuric acid
• IUPAC Traditional name: bis((-)-lobeline); sulfuric acid
• Synonyms: Lobeline sulfate; 硫酸洛贝林

Database IDs

• CAS Number: 134-64-5
• EC Number: 205-151-8
• MDL Number: MFCD00135592
• PubChem SID: 164263543
• PubChem CID: 120636

CALCULATED PROPERTIES

• Acid pKa: 14.422222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7126789
• LogD (pH = 7.4): 2.3968606
• Log P: 3.7834027
• Molar Refractivity: 101.5121 cm^3
• Polarizability: 39.833355 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: OJ8490170
• European Hazard Symbols: Toxic (T)
• UN Number: UN1544
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 20-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%
• Salt Data: 0,5 H2SO4
• Description: 2 Isomers (1:2)
• Classification: Genuine Natural Compounds