ContaminantDB: 9-ethynyl-9H-fluoren-1-yl carbamate

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:20:25 UTC

Update Date

2016-11-09 01:17:19 UTC

Accession Number

CHEM021325

Identification

Common Name

9-ethynyl-9H-fluoren-1-yl carbamate

Class

Small Molecule

Description

Contaminant Sources

Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(9-Ethynyl fluorenyl) carbamic acid	Generator
[(9-Ethynyl-9H-fluoren-1-yl)oxy]methanimidate	Generator

Chemical Formula

C₁₆H₁₁NO₂

Average Molecular Mass

249.269 g/mol

Monoisotopic Mass

249.079 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(9-ethynyl-9H-fluoren-1-yl)oxy]methanimidic acid

Traditional Name

[(9-ethynyl-9H-fluoren-1-yl)oxy]methanimidic acid

SMILES

OC(=N)OC1=CC=CC2=C1C(C#C)C1=CC=CC=C21

InChI Identifier

InChI=1S/C16H11NO2/c1-2-10-11-6-3-4-7-12(11)13-8-5-9-14(15(10)13)19-16(17)18/h1,3-10H,(H2,17,18)

InChI Key

QGXUMBKNLQCFCA-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
Carbamic acid ester
Carbonic acid derivative
Acetylide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.0084 g/L	ALOGPS
logP	2.59	ALOGPS
logP	1.11	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	11.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	83.23 m³·mol⁻¹	ChemAxon
Polarizability	26.32 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	splash10-0zfr-1090000000-5c06e34c1ae11a30fc98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1490000000-d2d292fbf93a42465447	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3930000000-a6faea70921688a7c23f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-8090000000-5c19e12429a832cfefd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9060000000-a8de3d4d075d2ecac029	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9360000000-bd59c84b67264645574b	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

3053333

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

9-ethynyl-9H-fluoren-1-yl carbamate (CHEM021325)

Structure for CHEM021325: 9-ethynyl-9H-fluoren-1-yl carbamate