Home > Compound List > Compound details
65639-43-2 molecular structure
click picture or here to close

2,5-dioxa-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene

ChemBase ID: 158497
Molecular Formular: C19H24N2O2
Molecular Mass: 312.40606
Monoisotopic Mass: 312.18377802
SMILES and InChIs

SMILES:
c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
Canonical SMILES:
C1CCNCc2ccccc2OCCOc2c(CN1)cccc2
InChI:
InChI=1S/C19H24N2O2/c1-3-8-18-16(6-1)14-20-10-5-11-21-15-17-7-2-4-9-19(17)23-13-12-22-18/h1-4,6-9,20-21H,5,10-15H2
InChIKey:
CHCYHXIUMOKQRL-UHFFFAOYSA-N

Cite this record

CBID:158497 http://www.chembase.cn/molecule-158497.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxa-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
IUPAC Traditional name
2,5-dioxa-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
Synonyms
6,7,8,9,10,11,17,18-Octahydro-5H-dibenzo[e,n]-1,4,8,12-dioxadiazacyclopentadecene
5,6,14,15-Dibenzo-1,4-dioxa-8,12-diazacyclopentadeca-5,14-diene
6,7,8,9,10,11,17,18-八氢-5H-二苯并[e,n]-1,4,8,12-二氧杂二氮杂环十五烯
5,6,14,15-二苯并-1,4-二氧杂-8,12-二氮杂环十五-5,14-二烯
CAS Number
65639-43-2
EC Number
265-848-8
MDL Number
MFCD00042749
Beilstein Number
1023420
PubChem SID
162252633
24860310
PubChem CID
5070896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33537 external link Add to cart Please log in.
Data Source Data ID
PubChem 5070896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6031392  LogD (pH = 7.4) 0.031660084 
Log P 2.4647567  Molar Refractivity 92.4658 cm3
Polarizability 36.504257 Å3 Polar Surface Area 42.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-144 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (NT) expand Show data source
Empirical Formula (Hill Notation)
C19H24N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33537 external link
Other Notes
Mixed donor macrocyclic ligand; complexes with transition metals1
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle