Tmic
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Record Information
Version1.0
Creation Date2016-05-19 01:31:02 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003970
Identification
Common NamePhysostigmine, salicylate (1:1)
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
AntiliriumChEBI
Physostigmine salicylic acidGenerator
[(3Ar,8BS)-3,4,8b-trimethyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indole-3,4-diium-7-yl] N-methylcarbamic acid;2-oxidobenzoic acidGenerator
Chemical FormulaC22H27N3O5
Average Molecular Mass413.474 g/mol
Monoisotopic Mass413.195 g/mol
CAS Registry Number57-64-7
IUPAC Name1-{[(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl]oxy}-N-methylmethanimidic acid; 2-hydroxybenzoic acid
Traditional Namephysostigmine; salicylic
SMILESOC(=O)C1=CC=CC=C1O.[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(O)=NC)=C1)N2C
InChI IdentifierInChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1
InChI KeyHZOTZTANVBDFOF-PBCQUBLHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyrroloindoles
Direct ParentPyrroloindoles
Alternative Parents
Substituents
  • Pyrroloindole
  • Benzoic acid or derivatives
  • Benzoic acid
  • Indole
  • Benzoyl
  • Phenoxide
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic salt
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.01 g/LALOGPS
logP1.91ALOGPS
logP0.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)6.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area48.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.92 m³·mol⁻¹ChemAxon
Polarizability30.17 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-2900000000-fb881f1116321ad00887View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000900000-5368194fa85e1fd7466bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000900000-5368194fa85e1fd7466bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000900000-5368194fa85e1fd7466bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-a0d876c09a66659041fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-a0d876c09a66659041fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000900000-a0d876c09a66659041fcView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001541
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID48883
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available