ContaminantDB: renytoline

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:21:02 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042865

Identification

Common Name

renytoline

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
Renytoline	ChEMBL

Chemical Formula

C₂₁H₁₆N₂

Average Molecular Mass

296.373 g/mol

Monoisotopic Mass

296.131 g/mol

CAS Registry Number

1729-61-9

IUPAC Name

4-[(9H-fluoren-9-ylidene)methyl]benzene-1-carboximidamide

Traditional Name

4-(fluoren-9-ylidenemethyl)benzenecarboximidamide

SMILES

NC(=N)C1=CC=C(C=C2C3=CC=CC=C3C3=CC=CC=C23)C=C1

InChI Identifier

InChI=1S/C21H16N2/c22-21(23)15-11-9-14(10-12-15)13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H3,22,23)

InChI Key

WOVTUUKKGNHVFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Monocyclic benzene moiety
Carboximidamide
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00061 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.34	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	11.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.87 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.82 m³·mol⁻¹	ChemAxon
Polarizability	34.24 Å³	ChemAxon
Number of Rings	4	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	splash10-0002-0090000000-7f32149c22d3ff49981e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0032-0290000000-5ed5fa722078baf5c475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1960000000-0cb90825f0ffbc636522	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-72748c2239a45117a230	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-956145849f7e4aa5d478	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-6090000000-b0414ee79c3c2a9b0037	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

160409

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

renytoline (CHEM042865)

Structure for CHEM042865: renytoline