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1019558-21-4 molecular structure
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7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine

ChemBase ID: 308738
Molecular Formular: C11H11N3O2
Molecular Mass: 217.22394
Monoisotopic Mass: 217.08512661
SMILES and InChIs

SMILES:
c1(n2cncc2)cc2c(cc1N)OCCO2
Canonical SMILES:
Nc1cc2OCCOc2cc1n1cncc1
InChI:
InChI=1S/C11H11N3O2/c12-8-5-10-11(16-4-3-15-10)6-9(8)14-2-1-13-7-14/h1-2,5-7H,3-4,12H2
InChIKey:
LJSUXDXDADFSBP-UHFFFAOYSA-N

Cite this record

CBID:308738 http://www.chembase.cn/molecule-308738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
IUPAC Traditional name
7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
Synonyms
7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CAS Number
1019558-21-4
MDL Number
MFCD11135721

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.09904934  LogD (pH = 7.4) 0.38830546 
Log P 0.42061687  Molar Refractivity 69.6642 cm3
Polarizability 22.861183 Å3 Polar Surface Area 62.3 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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