ContaminantDB: pivalylbenzhydrazine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:20:09 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042852

Identification

Common Name

pivalylbenzhydrazine

Class

Small Molecule

Description

Pivhydrazine, also known as pivazide, is a member of the hydrazine family with irreversible and non-selective inhibitory activity against monoamine oxidases. In 1960, it was widely used as an antidepressant agent but it is now discontinued.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pivazide	MeSH
Pivalic acid 2-benzylhydrazide	MeSH
Pivalylbenzhydrazine	MeSH
Tersavid	MeSH
Pivalylbenzhydrazine hydrochloride	MeSH
N-Benzyl-2,2-dimethylpropanehydrazonate	Generator

Chemical Formula

C₁₂H₁₈N₂O

Average Molecular Mass

206.289 g/mol

Monoisotopic Mass

206.142 g/mol

CAS Registry Number

306-19-4

IUPAC Name

N'-benzyl-2,2-dimethylpropanehydrazide

Traditional Name

pivalylbenzhydrazine

SMILES

[H]N(CC1=CC=CC=C1)N([H])C(=O)C(C)(C)C

InChI Identifier

InChI=1S/C12H18N2O/c1-12(2,3)11(15)14-13-9-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H,14,15)

InChI Key

FWWDFDMCZLOXQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid hydrazide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.33 g/L	ALOGPS
logP	1.77	ALOGPS
logP	2.42	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	3.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.59 m³·mol⁻¹	ChemAxon
Polarizability	23.28 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500000000-2f1bd6ddbe9a22be8eeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-5790000000-18ff7e29307f7a41c3fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9320000000-1badfd2b15fca359d914	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-d27df5823bb04e1c9abe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2490000000-8ef86c76df4ba1bea5a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-6920000000-25f606451533d5a15291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zi3-9400000000-ce0ffb079109cd3698c8	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

DB09252

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

Pivhydrazine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9375

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

pivalylbenzhydrazine (CHEM042852)

Structure for CHEM042852: pivalylbenzhydrazine