ContaminantDB: (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl methanesulfonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:27:03 UTC

Update Date

2016-11-09 01:23:11 UTC

Accession Number

CHEM044649

Identification

Common Name

(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl methanesulfonate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonic acid	Generator
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulphonate	Generator
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulphonic acid	Generator

Chemical Formula

C₉H₁₇NO₃S

Average Molecular Mass

219.300 g/mol

Monoisotopic Mass

219.093 g/mol

CAS Registry Number

35130-97-3

IUPAC Name

8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate

Traditional Name

8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate

SMILES

CN1C2CCC1CC(C2)OS(C)(=O)=O

InChI Identifier

InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3

InChI Key

JDDPSVBBPCQWAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Piperidine
Sulfonic acid ester
Organosulfonic acid ester
N-alkylpyrrolidine
Methanesulfonate
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	15.3 g/L	ALOGPS
logP	0.1	ALOGPS
logP	-0.03	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.35 m³·mol⁻¹	ChemAxon
Polarizability	22.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-568360131bd4f4eb210b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0910000000-bcc2fcf69eee4d310018	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02aj-9200000000-6e5da9bcaf8a61d46fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1290000000-c677aa522d4e693a6c73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-4920000000-7048581b793b6efcb755	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-025cad4deb6b86853f7f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

141951

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl methanesulfonate (CHEM044649)

Structure for CHEM044649: (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl methanesulfonate