Home > Compound List > Compound details
1964-77-8 molecular structure
click picture or here to close

5-bromo-2-methyl-1H-1,3-benzodiazole

ChemBase ID: 286842
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
Cc1nc2c([nH]1)ccc(Br)c2
Canonical SMILES:
Brc1ccc2c(c1)nc([nH]2)C
InChI:
InChI=1S/C8H7BrN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
InChIKey:
FHDFUQGJYYGLHJ-UHFFFAOYSA-N

Cite this record

CBID:286842 http://www.chembase.cn/molecule-286842.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
5-bromo-2-methyl-1H-1,3-benzodiazole
Synonyms
5-Bromo-2-methyl-1H-benzo[d]imidazole
CAS Number
1964-77-8
MDL Number
MFCD00457521
PubChem SID
180672373
PubChem CID
610979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD102796 Please log in.
Data Source Data ID
PubChem 610979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.60996  H Acceptors
H Donor LogD (pH = 5.5) 1.4881246 
LogD (pH = 7.4) 2.1290588  Log P 2.1513214 
Molar Refractivity 47.032 cm3 Polarizability 19.117384 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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