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312496-16-5 molecular structure
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2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxylic acid

ChemBase ID: 73641
Molecular Formular: C13H9N3O2
Molecular Mass: 239.22946
Monoisotopic Mass: 239.06947654
SMILES and InChIs

SMILES:
n1c(c2cnccc2)[nH]c2cc(ccc12)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)[nH]c(n2)c1cccnc1
InChI:
InChI=1S/C13H9N3O2/c17-13(18)8-3-4-10-11(6-8)16-12(15-10)9-2-1-5-14-7-9/h1-7H,(H,15,16)(H,17,18)
InChIKey:
DHRPCXYIVJXXJR-UHFFFAOYSA-N

Cite this record

CBID:73641 http://www.chembase.cn/molecule-73641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxylic acid
2-(pyridin-3-yl)-1H-1,3-benzodiazole-6-carboxylic acid
IUPAC Traditional name
2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxylic acid
2-(pyridin-3-yl)-3H-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-(3-Pyridyl)benzimidazole-6-carboxylic acid
6-Carboxy-2-(pyridin-3-yl)-1H-benzimidazole
2-(Pyridin-3-yl)-3H-benzimidazole-5-carboxylic acid
2-(Pyridin-3-yl)-1H-benzimidazole-6-carboxylic acid
2-(3-吡啶基)苯并咪唑-6-羧酸
CAS Number
312496-16-5
MDL Number
MFCD01414693
PubChem SID
162038560
PubChem CID
2771805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2771805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1116393  H Acceptors
H Donor LogD (pH = 5.5) -0.045446683 
LogD (pH = 7.4) -1.4833188  Log P 0.26102167 
Molar Refractivity 75.1694 cm3 Polarizability 26.345518 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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