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60835-71-4 molecular structure
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2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine

ChemBase ID: 75104
Molecular Formular: C14H21NO5
Molecular Mass: 283.32024
Monoisotopic Mass: 283.14197278
SMILES and InChIs

SMILES:
O1CCOc2c(ccc(c2)N)OCCOCCOCC1
Canonical SMILES:
Nc1ccc2c(c1)OCCOCCOCCOCCO2
InChI:
InChI=1S/C14H21NO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10,15H2
InChIKey:
CQNGAZMLFIMLQN-UHFFFAOYSA-N

Cite this record

CBID:75104 http://www.chembase.cn/molecule-75104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine
IUPAC Traditional name
2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine
Synonyms
4'-Aminobenzo-15-crown-5-ether
(Benzo-15-crown-5)-4′-ylamine
4′-Aminobenzo-15-crown-5
(苯并-15-冠-5)-4′-基胺
4'-氨基苯并-15-冠-5
CAS Number
60835-71-4
MDL Number
MFCD00068686
Beilstein Number
1587285
PubChem SID
162040022
24845980
24864517
PubChem CID
2724797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.46750504  LogD (pH = 7.4) 0.5158726 
Log P 0.51652586  Molar Refractivity 74.8463 cm3
Polarizability 28.95063 Å3 Polar Surface Area 72.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-78 °C(lit.) expand Show data source
77-79 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36/37 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
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C14H21NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 393428 external link
Packaging
500 mg in glass bottle
Sigma Aldrich - 06910 external link
Other Notes
Derivative of 15-crown-5 which can be derivatized by alkylation or acylation1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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