ContaminantDB: 7a-ethyl-3,5-bis(1-methylethyl)-2,3,4,5-tetrahydrooxazolo[3,4-c]-2,3,4,5-tetrahydrooxazole

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:41:39 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM044930

Identification

Common Name

7a-ethyl-3,5-bis(1-methylethyl)-2,3,4,5-tetrahydrooxazolo[3,4-c]-2,3,4,5-tetrahydrooxazole

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₃H₂₅NO₂

Average Molecular Mass

227.348 g/mol

Monoisotopic Mass

227.189 g/mol

CAS Registry Number

79185-77-6

IUPAC Name

7a-ethyl-3,5-bis(propan-2-yl)-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

Traditional Name

7a-ethyl-3,5-diisopropyl-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazole

SMILES

CCC12COC(C(C)C)N1C(OC2)C(C)C

InChI Identifier

InChI=1S/C13H25NO2/c1-6-13-7-15-11(9(2)3)14(13)12(10(4)5)16-8-13/h9-12H,6-8H2,1-5H3

InChI Key

ZFNYRUONSKXJOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Oxazolidines

Direct Parent

Oxazolidines

Alternative Parents

Substituents

Oxazolidine
Hemiaminal
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.85 g/L	ALOGPS
logP	1.85	ALOGPS
logP	3.53	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	5.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.04 m³·mol⁻¹	ChemAxon
Polarizability	26.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-191821d0229e9724384e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1290000000-6019e0e40265840f155b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-6c520cf100caafc2af3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-fd5ce71f9a947af901e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2690000000-0febd75558a1334d536f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-3900000000-818740eaddbe735a4e7b	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

3664989

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

7a-ethyl-3,5-bis(1-methylethyl)-2,3,4,5-tetrahydrooxazolo[3,4-c]-2,3,4,5-tetrahydrooxazole (CHEM044930)

Structure for CHEM044930: 7a-ethyl-3,5-bis(1-methylethyl)-2,3,4,5-tetrahydrooxazolo[3,4-c]-2,3,4,5-tetrahydrooxazole