ContaminantDB: Neoheptaneperoxoic acid, 1,1-dimethylethyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (28)XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:38:09 UTC

Update Date

2026-05-14 19:28:31 UTC

Accession Number

CHEM011400

Identification

Common Name

Neoheptaneperoxoic acid, 1,1-dimethylethyl ester

Class

Small Molecule

Description

Tinoridine is under investigation in clinical trial NCT01224756 (Efficacy of Tinoridine in Treating Pain and Inflammation in Adults).

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tinoridin	MeSH
Tinoridine hydrochloride	MeSH
Tinoridine monohydrochloride	MeSH
2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno(2,3-c)-pyridine-3-carboxylic acid ethyl ester	MeSH
Nonflamin	MeSH
Nonflamine	MeSH
Tinoridine HCL	ChEMBL
Ethyl 2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid	Generator
Tinoridine	MeSH

Chemical Formula

C₁₇H₂₀N₂O₂S

Average Molecular Mass

316.420 g/mol

Monoisotopic Mass

316.125 g/mol

CAS Registry Number

26748-38-9

IUPAC Name

ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

Traditional Name

tinoridine

SMILES

CCOC(=O)C1=C(N)SC2=C1CCN(CC1=CC=CC=C1)C2

InChI Identifier

InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3

InChI Key

PFENFDGYVLAFBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyridines

Sub Class

Not Available

Direct Parent

Thienopyridines

Alternative Parents

Substituents

Thienopyridine
3,4,5-trisubstituted-2-aminothiophene
Benzylamine
Phenylmethylamine
Thiophene carboxylic acid or derivatives
Aralkylamine
Monocyclic benzene moiety
2-aminothiophene
Benzenoid
Heteroaromatic compound
Thiophene
Vinylogous amide
Carboxylic acid ester
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.021 g/L	ALOGPS
logP	3.2	ALOGPS
logP	3.94	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	17.65	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.05 m³·mol⁻¹	ChemAxon
Polarizability	34.64 Å³	ChemAxon
Number of Rings	3	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	splash10-014l-4149000000-a82f08e0af854e8dee48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-5900000000-774d93fb754332e69cb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-2d2bd4d76dcc0e83767e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1879000000-296e4ca554dff3744c68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kf-1291000000-fce7825532e2ee73b3c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbd-3910000000-825bb43361318ac5c3a1	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

DB13001

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

5480

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

Neoheptaneperoxoic acid, 1,1-dimethylethyl ester (CHEM011400)

Structure for CHEM011400: Neoheptaneperoxoic acid, 1,1-dimethylethyl ester