2,5-Xylidine

Identification

Name
2,5-Xylidine
Accession Number
DB02163  (EXPT03265)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-7639
Categories
Not Available
UNII
XWK0W8DA04
CAS number
95-78-3
Weight
Average: 121.1796
Monoisotopic: 121.089149357
Chemical Formula
C8H11N
InChI Key
VOWZNBNDMFLQGM-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3
IUPAC Name
2,5-dimethylaniline
SMILES
CC1=CC=C(C)C(N)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferaseNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C18993
PubChem Compound
7259
PubChem Substance
46508418
ChemSpider
13869434
ChEBI
518305
ChEMBL
CHEMBL249120
HET
XYD
Wikipedia
2,5-Xylidine
PDB Entries
1kya / 1l4l

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)15.5 °CPhysProp
boiling point (°C)214 °CPhysProp
water solubility5600 mg/L (at 12 °C)CHEM INSPECT TEST INST (1992)
logP1.83DEBNATH,AK ET AL. (1992)
pKa4.53 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility5.07 mg/mLALOGPS
logP1.79ALOGPS
logP2.17ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)4.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.84 m3·mol-1ChemAxon
Polarizability14.46 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9878
Blood Brain Barrier+0.9612
Caco-2 permeable+0.8706
P-glycoprotein substrateNon-substrate0.8501
P-glycoprotein inhibitor INon-inhibitor0.9543
P-glycoprotein inhibitor IINon-inhibitor0.9868
Renal organic cation transporterNon-inhibitor0.8858
CYP450 2C9 substrateNon-substrate0.8302
CYP450 2D6 substrateNon-substrate0.8248
CYP450 3A4 substrateNon-substrate0.7306
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.8209
CYP450 2D6 inhibitorNon-inhibitor0.8926
CYP450 2C19 inhibitorNon-inhibitor0.7757
CYP450 3A4 inhibitorNon-inhibitor0.9489
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6826
Ames testAMES toxic0.9707
CarcinogenicityNon-carcinogens0.5087
BiodegradationNot ready biodegradable0.7888
Rat acute toxicity2.1425 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9635
hERG inhibition (predictor II)Non-inhibitor0.9172
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-05i0-9600000000-5da2b91cd08d98c443ea
GC-MS Spectrum - EI-BGC-MSsplash10-00di-4900000000-9ae75762576c996923e6
GC-MS Spectrum - CI-BGC-MSsplash10-00di-0900000000-88f2f3520549f363a5b0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Xylenes
Direct Parent
p-Xylenes
Alternative Parents
Aniline and substituted anilines / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
P-xylene / Aniline or substituted anilines / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Organonitrogen compound / Amine / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
primary arylamine, dimethylaniline (CHEBI:518305)

Targets

Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
Specific Function
Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
Gene Name
cobT
Uniprot ID
Q05603
Uniprot Name
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
Molecular Weight
36612.305 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:15