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74305-50-3 molecular structure
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19-nitro-N-(2,4,6-trinitrophenyl)-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-amine

ChemBase ID: 156702
Molecular Formular: C22H25N5O14
Molecular Mass: 583.459
Monoisotopic Mass: 583.13980051
SMILES and InChIs

SMILES:
c1c(cc(c(c1[N+](=O)[O-])Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCOCCO2)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc2OCCOCCOCCOCCOCCOc2cc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C22H25N5O14/c28-24(29)15-11-18(26(32)33)22(19(12-15)27(34)35)23-16-13-20-21(14-17(16)25(30)31)41-10-8-39-6-4-37-2-1-36-3-5-38-7-9-40-20/h11-14,23H,1-10H2
InChIKey:
FAUKOFGGYQDNKF-UHFFFAOYSA-N

Cite this record

CBID:156702 http://www.chembase.cn/molecule-156702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
19-nitro-N-(2,4,6-trinitrophenyl)-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-amine
IUPAC Traditional name
19-nitro-N-(2,4,6-trinitrophenyl)-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-amine
Synonyms
Takagi’s reagent
4′-Nitro-5′-(picrylamino)benzo-18-crown-6
Takagi 试剂
4′-硝基-5′-(苦基氨基)苯并-18-冠-6
CAS Number
74305-50-3
MDL Number
MFCD00216734
Beilstein Number
4629880
PubChem SID
162250839
PubChem CID
3384353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
73786 external link Add to cart Please log in.
Data Source Data ID
PubChem 3384353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.341354  H Acceptors 15 
H Donor LogD (pH = 5.5) 3.7922785 
LogD (pH = 7.4) 3.478983  Log P 3.798339 
Molar Refractivity 138.9744 cm3 Polarizability 50.92101 Å3
Polar Surface Area 250.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-188 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (UV) expand Show data source
Empirical Formula (Hill Notation)
C22H25N5O14 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73786 external link
Other Notes
Chromoionophore used for the determination of potassium with a sensor1,2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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