ContaminantDB: {2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:02:00 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042623

Identification

Common Name

{2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol

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

Value	Source
2,2,8-Trimethyl-4H-1-3-dioxino(4,5-c)pyridin-5-ylmethanol	MeSH
TDPM	MeSH

Chemical Formula

C₁₁H₁₅NO₃

Average Molecular Mass

209.245 g/mol

Monoisotopic Mass

209.105 g/mol

CAS Registry Number

1136-52-3

IUPAC Name

{2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol

Traditional Name

{2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol

SMILES

CC1=C2OC(C)(C)OCC2=C(CO)C=N1

InChI Identifier

InChI=1S/C11H15NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4,13H,5-6H2,1-3H3

InChI Key

CZFIJMPIIQHVJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Methylpyridine
Pyridine
Heteroaromatic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	27.1 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.25	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	14.57	ChemAxon
pKa (Strongest Basic)	5.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.58 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.04 m³·mol⁻¹	ChemAxon
Polarizability	22.2 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	splash10-03kc-0940000000-a3aa5d4e0cba14da4819	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ul0-0900000000-0dc8dec86ef3e28a7ba1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-5900000000-a9b64ecdd3b6702832df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-5930000000-1c8df9e6350d3a201f16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-1910000000-da659888f788d2ddcbdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9600000000-cdf55ce647419208105f	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

70818

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

{2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol (CHEM042623)

Structure for CHEM042623: {2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol