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1008-92-0,MFCD00068066
Catalog No.:AA0002UF
1008-92-0 | 1,4-Benzodioxin-2-carbonitrile, 2,3-dihydro-
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Purity
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250mg
95.0%
3 weeks  
$172.00
- +
500mg
95.0%
3 weeks  
$192.00
- +
1g
95.0%
3 weeks  
$208.00
- +
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Technical Information
Catalog Number:
AA0002UF
Chemical Name:
1,4-Benzodioxin-2-carbonitrile, 2,3-dihydro-
CAS Number:
1008-92-0
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD00068066
IUPAC Name:
2,3-dihydro-1,4-benzodioxine-3-carbonitrile
InChI:
InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2
InChI Key:
DNLJHDDOVWQQEW-UHFFFAOYSA-N
SMILES:
N#CC1COc2c(O1)cccc2
EC Number:
600-140-8
Properties
Computed Properties
 
Complexity:
208  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.048g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
161.16g/mol
Monoisotopic Mass:
161.048g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  

Synonyms
 
1008-92-0 
2,3-dihydrobenzo[b][1,4]dioxine-2-carbonitrile 
SCHEMBL706276 
CTK3J9335 
DTXSID50370982 
DNLJHDDOVWQQEW-UHFFFAOYSA-N 
HMS1665D19 
2-CYANO-1,4-BENZODIOXANE 
0287AA 
CCG-53034 
MFCD00068066 
RW3507 
2,3-dihydro-1,4-benzodioxine-2-carbonitrile 
SBB087505 
STK996122 
AKOS003595210 
AKOS016337330 
AS-5519 
MB00524 
MCULE-3864645088 
NE11163 
QC-2562 
KM 06484 
2-Cyano-1,4-benzodioxan 
SC-29099 
2H,3H-benzo[e]1,4-dioxin-2-carbonitrile 
AB0002079 
DB-058522 
TR-000267 
2,3-dihydro-1,4-benzodioxin-2-carbonitrile 
2H,3H-benzo[e]1,4-dioxane-2-carbonitrile 
AM20120520 
FT-0662565 
ST51079161 
1,4-Benzodioxan-2-carbonitrile 
2,3-dihydro-1,4-benzodioxine-3-carbonitrile 
1,4-Benzodioxin-2-carbonitrile, 2,3-dihydro 
1,4-Benzodioxin-2-carbonitrile, 2,3-dihydro- 
1,4-Benzodioxin-2-carbonitrile,2,3-dihydro- 
008C920 
Q-200265 
SR-01000642225-1 
I01-16029 
Z1741973995 
C9H7NO2 
1,4-Benzodioxane-2-carbonitrile 
ZINC04361836 
CID2735839 
2,3-Dihydro-benzo[1,4]dioxine-2-carbonitrile 
2,3-Dihydrobenzo[1,4]dioxine-2-carbonitrile 
AC1MC48A 
Oprea1_549281 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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