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62874-34-4 molecular structure
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1-ethyl-1H-1,3-benzodiazol-5-amine

ChemBase ID: 18392
Molecular Formular: C9H11N3
Molecular Mass: 161.20374
Monoisotopic Mass: 161.09529737
SMILES and InChIs

SMILES:
n1c2c(n(c1)CC)ccc(c2)N
Canonical SMILES:
CCn1cnc2c1ccc(c2)N
InChI:
InChI=1S/C9H11N3/c1-2-12-6-11-8-5-7(10)3-4-9(8)12/h3-6H,2,10H2,1H3
InChIKey:
JVESLFWSVWNBQV-UHFFFAOYSA-N

Cite this record

CBID:18392 http://www.chembase.cn/molecule-18392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-1H-1,3-benzodiazol-5-amine
IUPAC Traditional name
1-ethyl-1,3-benzodiazol-5-amine
Synonyms
1-Ethyl-1H-benzoimidazol-5-ylamine
1-ethyl-1H-benzimidazol-5-amine
CAS Number
62874-34-4
MDL Number
MFCD05856573
PubChem SID
160981699
PubChem CID
1507595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1507595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.13729142  LogD (pH = 7.4) 0.85232204 
Log P 1.011062  Molar Refractivity 49.3142 cm3
Polarizability 19.411018 Å3 Polar Surface Area 43.84 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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