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93983-01-8 molecular structure
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1-(6-amino-2H-1,3-benzodioxol-5-yl)ethan-1-one hydrochloride

ChemBase ID: 295741
Molecular Formular: C9H10ClNO3
Molecular Mass: 215.6336
Monoisotopic Mass: 215.03492087
SMILES and InChIs

SMILES:
CC(=O)c1cc2c(cc1N)OCO2.Cl
Canonical SMILES:
CC(=O)c1cc2OCOc2cc1N.Cl
InChI:
InChI=1S/C9H9NO3.ClH/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8;/h2-3H,4,10H2,1H3;1H
InChIKey:
PIVDPBIZDWHINL-UHFFFAOYSA-N

Cite this record

CBID:295741 http://www.chembase.cn/molecule-295741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-amino-2H-1,3-benzodioxol-5-yl)ethan-1-one hydrochloride
IUPAC Traditional name
1-(6-amino-2H-1,3-benzodioxol-5-yl)ethanone hydrochloride
Synonyms
2'-Amino-4',5'-methylenedioxyacetophenone hydrochloride
2'-氨基-4',5'-亚甲二氧基苯乙酮盐酸盐
CAS Number
93983-01-8
EC Number
301-288-3
MDL Number
MFCD00053022
PubChem SID
180681272
PubChem CID
16205927

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16205927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.213448  H Acceptors
H Donor LogD (pH = 5.5) 0.9748083 
LogD (pH = 7.4) 0.9751959  Log P 0.97520083 
Molar Refractivity 46.9281 cm3 Polarizability 17.704037 Å3
Polar Surface Area 61.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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