ContaminantDB: Binospirone mesylate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:37:18 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019909

Identification

Common Name

Binospirone mesylate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-(2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethyl)-8-azaspiro[4.5]decane-7,9-dione; methanesulfonate	Generator
8-(2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethyl)-8-azaspiro[4.5]decane-7,9-dione; methanesulphonate	Generator
8-(2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethyl)-8-azaspiro[4.5]decane-7,9-dione; methanesulphonic acid	Generator
MDL-73005Ef	ChEMBL
8-[2-(2,3-dihydro-1,4-Benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione;methanesulfonate	Generator
8-[2-(2,3-dihydro-1,4-Benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione;methanesulphonate	Generator
8-[2-(2,3-dihydro-1,4-Benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione;methanesulphonic acid	Generator
8-(2-((2,3-dihydro-1,4-Benzodioxin-2-yl)methylamino)ethyl)-8-azaspiro(4,5)decan-7,9-dione	MeSH
MDL 73005Ef	MeSH
Binospirone mesylate	MeSH
BINOSPIRONE mesylic acid	Generator

Chemical Formula

C₂₁H₃₀N₂O₇S

Average Molecular Mass

454.540 g/mol

Monoisotopic Mass

454.177 g/mol

CAS Registry Number

124756-23-6

IUPAC Name

8-(2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethyl)-8-azaspiro[4.5]decane-7,9-dione; methanesulfonic acid

Traditional Name

binospirone; methanesulfonic acid

SMILES

CS(O)(=O)=O.O=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C20H26N2O4.CH4O3S/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15;1-5(2,3)4/h1-2,5-6,15,21H,3-4,7-14H2;1H3,(H,2,3,4)

InChI Key

JXBLEDCYKVWLJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecanedione
Benzodioxane
Benzo-1,4-dioxane
Azaspirodecane
Piperidinedione
Alkyl aryl ether
Piperidinone
Delta-lactam
Para-dioxin
Carboxylic acid imide, n-substituted
Piperidine
Benzenoid
Organic sulfonic acid or derivatives
Dicarboximide
Carboxylic acid imide
Methanesulfonate
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Lactam
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Azacycle
Secondary amine
Secondary aliphatic amine
Ether
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organosulfur compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	0.15 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	8.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.64 m³·mol⁻¹	ChemAxon
Polarizability	39.37 Å³	ChemAxon
Number of Rings	4	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	splash10-0a4i-0000900000-6a52c369f7b083b4fea2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000900000-6a52c369f7b083b4fea2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000900000-6a52c369f7b083b4fea2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-238ccb2fbae0b3e686a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-238ccb2fbae0b3e686a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000900000-238ccb2fbae0b3e686a0	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

71346

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

Binospirone mesylate (CHEM019909)

Structure for CHEM019909: Binospirone mesylate