sulfuric acid bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate)

• ChemBase ID: 102530
• Molecular Formular: C34H48N2O10S
• Molecular Mass: 676.81732
• Monoisotopic Mass: 676.30296675
• SMILES: CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c1ccccc1.CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c1ccccc1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2C.OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
• InChI: InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t2*13?,14?,15?,16-;/m11./s1
• InChIKey: HOBWAPHTEJGALG-YMCAWCDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate)
• IUPAC Traditional name: bis(levbid); sulfuric acid
• Synonyms: Daturine; Hyoscyamine; (-)-Tropic Acid Ester with Tropine; L-HYOSCYAMINE HEMISULFATE SALT

Database IDs

• CAS Number: 620-61-1
• EC Number: 210-644-6
• PubChem SID: 162088674
• PubChem CID: 64691

CALCULATED PROPERTIES

• Acid pKa: 15.1457405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7801015
• LogD (pH = 7.4): -0.40574417
• Log P: 1.571241
• Molar Refractivity: 80.8164 cm^3
• Polarizability: 32.034832 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: YM6107000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:26/28
• Safety Statements: S:24-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02102027

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