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52329-60-9 molecular structure
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5-benzoyl-1H-1,3-benzodiazol-2-amine

ChemBase ID: 156496
Molecular Formular: C14H11N3O
Molecular Mass: 237.25664
Monoisotopic Mass: 237.09021199
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)c1ccc2c(c1)nc([nH]2)N
Canonical SMILES:
O=C(c1ccc2c(c1)nc([nH]2)N)c1ccccc1
InChI:
InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)
InChIKey:
GPMHHSJZGVOEFS-UHFFFAOYSA-N

Cite this record

CBID:156496 http://www.chembase.cn/molecule-156496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-benzoyl-1H-1,3-benzodiazol-2-amine
IUPAC Traditional name
5-benzoyl-1H-1,3-benzodiazol-2-amine
Synonyms
2-Amino-5-benzoyl-1H-benzimidazole
Mebendazole-amine
2-Amino-5(6)-benzoylbenzimidazole
(2-Amino-1H-benzimidazol-5-yl)phenylmethanone
G 1029
R 18986
(2-Amino-1H-benzimidazol-6-yl)phenylmethanone
CAS Number
52329-60-9
MDL Number
MFCD01529678
Beilstein Number
3550536
PubChem SID
162250634
PubChem CID
40320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.011324  H Acceptors
H Donor LogD (pH = 5.5) 1.3079858 
LogD (pH = 7.4) 2.3554935  Log P 2.574181 
Molar Refractivity 69.7177 cm3 Polarizability 27.457123 Å3
Polar Surface Area 71.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow to Yellow Solid expand Show data source
Melting Point
141-147°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C14H11N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 35403 external link
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC
Toronto Research Chemicals - A593760 external link
The minor urinary metabolite of Mebendazole (M200500) in man. Mebendazole impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Leban, J., et al.: Bioorg. Med. Chem. Lett., 17, 5858 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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