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2208-84-6 molecular structure
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2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethan-1-ol

ChemBase ID: 311131
Molecular Formular: C11H15N3O
Molecular Mass: 205.2563
Monoisotopic Mass: 205.12151212
SMILES and InChIs

SMILES:
c1(=N)n(c2c(n1CCO)cccc2)CC
Canonical SMILES:
OCCn1c(=N)n(c2c1cccc2)CC
InChI:
InChI=1S/C11H15N3O/c1-2-13-9-5-3-4-6-10(9)14(7-8-15)11(13)12/h3-6,12,15H,2,7-8H2,1H3
InChIKey:
HQRNRRUSUOZUMN-UHFFFAOYSA-N

Cite this record

CBID:311131 http://www.chembase.cn/molecule-311131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)ethan-1-ol
IUPAC Traditional name
2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)ethanol
Synonyms
2-(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethanol
CAS Number
2208-84-6
MDL Number
MFCD01541820

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5372543  LogD (pH = 7.4) -1.0879812 
Log P 0.8679756  Molar Refractivity 71.9773 cm3
Polarizability 22.42032 Å3 Polar Surface Area 50.56 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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