Home > Compound List > Compound details
MFCD06799537 molecular structure
click picture or here to close

2-ethyl-1H-1,3-benzodiazole-6-carboxylic acid

ChemBase ID: 50299
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
n1c([nH]c2c1ccc(C(=O)O)c2)CC
Canonical SMILES:
CCc1nc2c([nH]1)cc(cc2)C(=O)O
InChI:
InChI=1S/C10H10N2O2/c1-2-9-11-7-4-3-6(10(13)14)5-8(7)12-9/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
InChIKey:
GECPBJINOLYRJI-UHFFFAOYSA-N

Cite this record

CBID:50299 http://www.chembase.cn/molecule-50299.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-1H-1,3-benzodiazole-6-carboxylic acid
IUPAC Traditional name
2-ethyl-3H-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-Ethyl-1H-benzimidazole-6-carboxylic acid
MDL Number
MFCD06799537
PubChem SID
162055062
PubChem CID
2772969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053795 external link Add to cart Please log in.
Data Source Data ID
PubChem 2772969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2353983  H Acceptors
H Donor LogD (pH = 5.5) 0.08441106 
LogD (pH = 7.4) -0.87664175  Log P 0.12289244 
Molar Refractivity 51.2923 cm3 Polarizability 20.573515 Å3
Polar Surface Area 65.98 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