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81927-47-1 molecular structure
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2,3-dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride

ChemBase ID: 71473
Molecular Formular: C8H12Cl2N2O2
Molecular Mass: 239.09908
Monoisotopic Mass: 238.02758299
SMILES and InChIs

SMILES:
c1c2c(cc(c1N)N)OCCO2.Cl.Cl
Canonical SMILES:
Nc1cc2OCCOc2cc1N.Cl.Cl
InChI:
InChI=1S/C8H10N2O2.2ClH/c9-5-3-7-8(4-6(5)10)12-2-1-11-7;;/h3-4H,1-2,9-10H2;2*1H
InChIKey:
XXHGNNYLGJCVEG-UHFFFAOYSA-N

Cite this record

CBID:71473 http://www.chembase.cn/molecule-71473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride
IUPAC Traditional name
2,3-dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride
Synonyms
2,3-Dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride
CAS Number
81927-47-1
MDL Number
MFCD01320394
PubChem SID
162037059
PubChem CID
50998512

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 50998512 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.21802597  LogD (pH = 7.4) -0.17209212 
Log P -0.17147356  Molar Refractivity 46.4162 cm3
Polarizability 16.935616 Å3 Polar Surface Area 70.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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