Home > Compound List > Compound details
MFCD00506102 molecular structure
click picture or here to close

6-methyl-2-[(E)-2-phenyldiazen-1-yl]pyridin-3-ol

ChemBase ID: 132925
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
Cc1ccc(c(n1)/N=N/c1ccccc1)O
Canonical SMILES:
Cc1ccc(c(n1)/N=N/c1ccccc1)O
InChI:
InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3/b15-14+
InChIKey:
LOCPVWIREQIGNQ-CCEZHUSRSA-N

Cite this record

CBID:132925 http://www.chembase.cn/molecule-132925.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-[(E)-2-phenyldiazen-1-yl]pyridin-3-ol
IUPAC Traditional name
6-methyl-2-[(E)-2-phenyldiazen-1-yl]pyridin-3-ol
Synonyms
6-Methyl-2-(phenylazo)-3-pyridinol
SIB 1757
MDL Number
MFCD00506102
PubChem SID
24278717
162227202
PubChem CID
6304902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S9186 external link Add to cart Please log in.
Data Source Data ID
PubChem 6304902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5576477  H Acceptors
H Donor LogD (pH = 5.5) 3.580017 
LogD (pH = 7.4) 3.3610299  Log P 3.5837295 
Molar Refractivity 65.106 cm3 Polarizability 23.041935 Å3
Polar Surface Area 57.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
red crystalline expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... GRM1(2911), GRM5(2915) expand Show data source
Purity
≥99% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S9186 external link
Biochem/physiol Actions
Highly selective mGluR5 metabotropic glutamate receptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle