ContaminantDB: Acetic acid, 2-oxo-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-, hydrazide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:56 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009657

Identification

Common Name

Acetic acid, 2-oxo-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-, hydrazide

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₂₂N₄O₂

Average Molecular Mass

242.323 g/mol

Monoisotopic Mass

242.174 g/mol

CAS Registry Number

122035-71-6

IUPAC Name

1-(hydrazinecarbonyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide

Traditional Name

1-(hydrazinecarbonyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide

SMILES

CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)NN

InChI Identifier

InChI=1S/C11H22N4O2/c1-10(2)5-7(6-11(3,4)15-10)13-8(16)9(17)14-12/h7,15H,5-6,12H2,1-4H3,(H,13,16)(H,14,17)

InChI Key

NTKWXRSEJQGLRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Piperidine
Carboxamide group
Carboxylic acid hydrazide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.52 g/L	ALOGPS
logP	0.36	ALOGPS
logP	-1.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.12	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	96.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.73 m³·mol⁻¹	ChemAxon
Polarizability	26.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0006-2390000000-d6e058d38c7b731982d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-5690000000-6ad749b8f2cd6da3babc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8900000000-8ff1284d97c8247bb7d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-4390000000-f1e34cbb88b333742b7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-6890000000-8f07291a1260d110abdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-5900000000-993c7aab93190022ee87	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

3086601

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

Acetic acid, 2-oxo-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-, hydrazide (CHEM009657)

Structure for CHEM009657: Acetic acid, 2-oxo-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-, hydrazide