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2080-75-3 molecular structure
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5-methoxy-1H-1,3-benzodiazol-2-ol

ChemBase ID: 170740
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc([nH]2)O)OC
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)O
InChI:
InChI=1S/C8H8N2O2/c1-12-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKey:
AUPLVAKFTYFHTA-UHFFFAOYSA-N

Cite this record

CBID:170740 http://www.chembase.cn/molecule-170740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-1H-1,3-benzodiazol-2-ol
IUPAC Traditional name
5-methoxy-1H-1,3-benzodiazol-2-ol
Synonyms
1,3-Dihydro-5-methoxy-2H-benzimidazol-2-one
5-Methoxy-2-benzimidazolinone
5-Methoxy-1,3-dihydrobenzimidazol-2-one
5-Methoxy-1H-benzo[d]imidazol-2(3H)-one
2-Hydroxy-5-methoxybenzimidazole
CAS Number
2080-75-3
PubChem SID
164226650
PubChem CID
591101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946100 external link Add to cart
PubChem 591101 external link
Data Source Data ID Price
TRC
H946100 external link Add to cart Please log in.
Data Source Data ID
PubChem 591101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.507281  H Acceptors
H Donor LogD (pH = 5.5) 1.4745504 
LogD (pH = 7.4) 1.4820824  Log P 1.4825174 
Molar Refractivity 42.8859 cm3 Polarizability 17.765745 Å3
Polar Surface Area 58.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Hot Water, expand Show data source
Methanol expand Show data source
Apperance
Off-White Crystalline Solid expand Show data source
Melting Point
255°C dec. expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946100 external link
Benzimidazole derivative. An intermediate for a novel class of 2-{3-oxospiro[isobenzofuran-1(3H),4'-piperidin]-1'-yl}benzimidazole NPY Y5 receptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tatemoto, K., et al.: Nature, 285, 417 (1980)
  • • Norman, M., et al.: J. Med. Chem., 43, 4288 (1980)
  • • Shibata, Y., et al.: Drug Metab. Dispos., 28, 1518 (1980)
  • • Gillman, K., et al.: Bioorg. Med. Chem., 14, 5517 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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