Home > Compound List > Compound details
MFCD06245483 molecular structure
click picture or here to close

2-(pyridin-2-yl)-1H-1,3-benzodiazole-6-carboxylic acid

ChemBase ID: 50344
Molecular Formular: C13H9N3O2
Molecular Mass: 239.22946
Monoisotopic Mass: 239.06947654
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cc(C(=O)O)cc2)c1ncccc1
Canonical SMILES:
OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccn1
InChI:
InChI=1S/C13H9N3O2/c17-13(18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H,17,18)
InChIKey:
HCHZJVIOJPDFKA-UHFFFAOYSA-N

Cite this record

CBID:50344 http://www.chembase.cn/molecule-50344.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-2-yl)-1H-1,3-benzodiazole-6-carboxylic acid
IUPAC Traditional name
2-(pyridin-2-yl)-3H-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-(2-Pyridinyl)-1H-benzimidazole-6-carboxylic acid
MDL Number
MFCD06245483
PubChem SID
162055107
PubChem CID
513895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053844 external link Add to cart Please log in.
Data Source Data ID
PubChem 513895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.15471  H Acceptors
H Donor LogD (pH = 5.5) 0.46747062 
LogD (pH = 7.4) -1.1173341  Log P 1.536294 
Molar Refractivity 74.7974 cm3 Polarizability 26.354088 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

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