sulfuric acid bis((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate)

• ChemBase ID: 105934
• Molecular Formular: C30H44N6O8S
• Molecular Mass: 648.77076
• Monoisotopic Mass: 648.2941334
• SMILES: OS(=O)(=O)O.CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C.CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C
• Canonical SMILES: OS(=O)(=O)O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
• InChI: InChI=1S/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/m11./s1
• InChIKey: YYBNDIVPHIWTPK-KYJQVDHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid bis((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate); bis((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate); sulfuric acid
• IUPAC Traditional name: bis(physostigmine); sulfuric acid
• Synonyms: ESERINE SULFATE; Physostigmine sulfate; ESERINE HEMISULFATE; Eserine Hemisulfate Salt; eserine hemisulfate salt

Database IDs

• CAS Number: 64-47-1
• EC Number: 200-585-4
• PubChem SID: 162092626
• PubChem CID: 6419928

CALCULATED PROPERTIES

• Acid pKa: 14.772489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1139581
• LogD (pH = 7.4): 2.170551
• Log P: 2.232533
• Molar Refractivity: 78.3968 cm^3
• Polarizability: 29.907698 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140

Safety Information

• Storage Condition: 2-8°C, Desiccate, Store Under Nitrogen, Protect from light
• RTECS: UY8585000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2XE
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: salt

DETAILS

MP Biomedicals - 02195167

Crystalline

MP Biomedicals - 05203746

MP Biomedicals Rare Chemical collection