ContaminantDB: tert-Butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:49:46 UTC

Update Date

2016-11-09 01:22:54 UTC

Accession Number

CHEM043335

Identification

Common Name

tert-Butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate

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
Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylic acid	Generator

Chemical Formula

C₁₄H₂₀N₄O₄

Average Molecular Mass

308.338 g/mol

Monoisotopic Mass

308.148 g/mol

CAS Registry Number

571189-16-7

IUPAC Name

tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate

Traditional Name

tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C1=CN=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3

InChI Key

SUWKOEMQNOBJEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

Pyridinylpiperazine
N-arylpiperazine
Piperazine-1-carboxylic acid
Nitroaromatic compound
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aminopyridine
Pyridine
Imidolactam
Heteroaromatic compound
Carbamic acid ester
C-nitro compound
Carbonic acid derivative
Organic nitro compound
Tertiary amine
Organic oxoazanium
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.56 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.15	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.72 m³·mol⁻¹	ChemAxon
Polarizability	31.83 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	splash10-0zfr-0091000000-4b151677a6af53a8788d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-1290000000-39f268b541f5ac9b0669	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ku-4910000000-cadbf7036e65e9b660db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0097000000-08f65f53b5352d04b083	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ac0-5093000000-e9a4aefc1228e0f46aae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9840000000-00558841e78c988f8971	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

11243758

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

tert-Butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate (CHEM043335)

Structure for CHEM043335: tert-Butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate