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64-47-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:105934 http://www.chembase.cn/molecule-105934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
64-47-1
EC Number
200-585-4
PubChem SID
162092626
PubChem CID
6419928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6419928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.772489  H Acceptors
H Donor LogD (pH = 5.5) 1.1139581 
LogD (pH = 7.4) 2.170551  Log P 2.232533 
Molar Refractivity 78.3968 cm3 Polarizability 29.907698 Å3
Polar Surface Area 44.81 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
140 expand Show data source
Storage Condition
2-8°C, Desiccate, Store Under Nitrogen, Protect from light expand Show data source
RTECS
UY8585000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
I expand Show data source
Australian Hazchem
2XE expand Show data source
Risk Statements
R:28 expand Show data source
Safety Statements
S:28-29-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Target
Others expand Show data source
Salt Data
salt expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02195167 external link
Crystalline
MP Biomedicals - 05203746 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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