sulfuric acid bis((1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate) hydrate

• ChemBase ID: 110456
• Molecular Formular: C34H50N2O11S
• Molecular Mass: 694.8326
• Monoisotopic Mass: 694.31353143
• SMILES: O.OS(=O)(=O)O.CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1.CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c1ccccc1
• Canonical SMILES: OS(=O)(=O)O.OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C.OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C.O
• InChI: InChI=1S/2C17H23NO3.H2O4S.H2O/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);1H2/t2*13-,14+,15?,16?
• InChIKey: JPKKQJKQTPNWTR-BRYCGAMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid bis((1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate) hydrate
• IUPAC Traditional name: bis(hyoscyamine) sulfuric acid hydrate
• Synonyms: ATROPINE SULFATE USP GRADE

Database IDs

• CAS Number: 5908-99-6
• EC Number: 200-235-0
• PubChem SID: 162096442
• PubChem CID: 656678

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

Physical Property

• Melting Point: 190-194°C

Safety Information

• RTECS: CK2450000
• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R:22
• Safety Statements: S:23-45-36/37/39

Product Information

• Grade: USP