ContaminantDB: Aminodantrolene

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:16 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043829

Identification

Common Name

Aminodantrolene

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
Aminodantrolene sodium	MeSH

Chemical Formula

C₁₄H₁₂N₄O₃

Average Molecular Mass

284.275 g/mol

Monoisotopic Mass

284.091 g/mol

CAS Registry Number

14663-28-6

IUPAC Name

1-[(E)-{[5-(4-aminophenyl)furan-2-yl]methylidene}amino]-4-hydroxy-2,5-dihydro-1H-imidazol-2-one

Traditional Name

1-[(E)-{[5-(4-aminophenyl)furan-2-yl]methylidene}amino]-4-hydroxy-5H-imidazol-2-one

SMILES

[H]\C(=N/N1CC(O)=NC1=O)C1=CC=C(O1)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C14H12N4O3/c15-10-3-1-9(2-4-10)12-6-5-11(21-12)7-16-18-8-13(19)17-14(18)20/h1-7H,8,15H2,(H,17,19,20)/b16-7+

InChI Key

UXUTWFLSENWVIM-FRKPEAEDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Semicarbazone
Dicarboximide
Furan
Heteroaromatic compound
Semicarbazide
Amino acid or derivatives
Carbonic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
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	0.11 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.86	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.27	ChemAxon
pKa (Strongest Basic)	3.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.57 m³·mol⁻¹	ChemAxon
Polarizability	29.03 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	splash10-029i-0090000000-bec74ad24af67e4c514f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01w1-2790000000-37ccfa65dd342cb6db5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-87915e2200918e49f026	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-8090000000-9152692ab4bbad9fd7b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-fe927acb3f3e4f4b1ff8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-67bc6ea39942a7e40edb	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

9570289

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

Aminodantrolene (CHEM043829)

Structure for CHEM043829: Aminodantrolene