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

• ChemBase ID: 295152
• Molecular Formular: C34H50N2O11S
• Molecular Mass: 694.8326
• Monoisotopic Mass: 694.31353143
• SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C.OCC(c1ccccc1)C(=O)OC1CC2CCC(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
• InChIKey: JPKKQJKQTPNWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid bis(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 monohydrate; 一水合硫酸阿托品

Database IDs

• CAS Number: 5908-99-6
• EC Number: 200-104-8
• MDL Number: MFCD00074815
• Beilstein Number: 6109275
• Merck Index: 14875
• PubChem SID: 180680683
• PubChem CID: 64663

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: 187-192°C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: CK2455000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN1544
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 26/28
• Safety Statements: 25-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H330
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A

Product Information

• Purity: 98+%