Home > Compound List > Compound details
46055-62-3 molecular structure
click picture or here to close

2-ethyl-1H-1,3-benzodiazol-6-amine

ChemBase ID: 16401
Molecular Formular: C9H11N3
Molecular Mass: 161.20374
Monoisotopic Mass: 161.09529737
SMILES and InChIs

SMILES:
c12c([nH]c(n1)CC)cc(cc2)N
Canonical SMILES:
CCc1nc2c([nH]1)cc(cc2)N
InChI:
InChI=1S/C9H11N3/c1-2-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2,10H2,1H3,(H,11,12)
InChIKey:
RJAJOQCGFBMAKT-UHFFFAOYSA-N

Cite this record

CBID:16401 http://www.chembase.cn/molecule-16401.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-1H-1,3-benzodiazol-6-amine
IUPAC Traditional name
2-ethyl-3H-1,3-benzodiazol-5-amine
Synonyms
2-ethyl-1H-benzimidazol-6-amine
2-Ethyl-3H-benzoimidazol-5-ylamine
CAS Number
46055-62-3
MDL Number
MFCD08688845
MFCD00462860
PubChem SID
160979708
PubChem CID
3094372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3094372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.242646  H Acceptors
H Donor LogD (pH = 5.5) 0.09287813 
LogD (pH = 7.4) 1.1243125  Log P 1.2541786 
Molar Refractivity 48.7365 cm3 Polarizability 19.413025 Å3
Polar Surface Area 54.7 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