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621-72-7 molecular structure
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2-benzyl-1H-1,3-benzodiazole

ChemBase ID: 60155
Molecular Formular: C14H12N2
Molecular Mass: 208.25848
Monoisotopic Mass: 208.10004839
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)Cc1ccccc1
Canonical SMILES:
c1ccc(cc1)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
InChIKey:
YTLQFZVCLXFFRK-UHFFFAOYSA-N

Cite this record

CBID:60155 http://www.chembase.cn/molecule-60155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-1H-1,3-benzodiazole
IUPAC Traditional name
2-benzyl-1H-1,3-benzodiazole
bendazole
Synonyms
2-Benzyl-1H-benzimidazole
2-Benzylbenzimidazole
Bendazol
2-Benzyl-1H-benzoimidazole
2-benzylbenzimidazole
2-benzyl-1H-benzo[d]imidazole
CAS Number
621-72-7
MDL Number
MFCD00022680
PubChem SID
162025896
PubChem CID
12132

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.250181  H Acceptors
H Donor LogD (pH = 5.5) 2.7228122 
LogD (pH = 7.4) 3.2044775  Log P 3.2169085 
Molar Refractivity 64.1311 cm3 Polarizability 26.11112 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.632 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Mechanism of Action
Spasmolytic expand Show data source
Vasodilator expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Application(s)
Antihypertensive agent expand Show data source
Coronary vasodilator expand Show data source
Hypotensive expand Show data source
Spasmolytic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Feitelson, K. et al., J.C.S., 1958, 2426, (synth, pharmacol)
  • • Rabiger, D.J. et al., J.O.C., 1964, 29, 476, (uv, ir, props)
  • • Andreeva, L.G., Pharmazie, 1965, 20, 95, (chromatog)
  • • Mousseron, M. et al., Eur. J. Med. Chem. (Chim. Ther.), 1967, 2, 95, (synth, activity)
  • • Akopyan, O.A. et al., Farm. Zh. (Kiev), 1972, 27, 45, (anal)
  • • Raban, M. et al., J.O.C., 1985, 50, 2205, (synth, pmr, cmr)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BEA825
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PATENTS

PATENTS

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INTERNET

INTERNET

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