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61903-13-7 molecular structure
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1-(furan-2-carbonyl)-1,4-diazepane

ChemBase ID: 144338
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
c1cc(oc1)C(=O)N1CCCNCC1
Canonical SMILES:
O=C(c1ccco1)N1CCNCCC1
InChI:
InChI=1S/C10H14N2O2/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2
InChIKey:
SDTBJQANMVJMSP-UHFFFAOYSA-N

Cite this record

CBID:144338 http://www.chembase.cn/molecule-144338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(furan-2-carbonyl)-1,4-diazepane
IUPAC Traditional name
1-(furan-2-carbonyl)-1,4-diazepane
Synonyms
1-(2-furoyl)-1,4-diazepane
1-(2-Furoyl)-1,4-diazepane
1-[(furan-2-yl)carbonyl]-1,4-diazepane
CAS Number
61903-13-7
MDL Number
MFCD09049715
PubChem SID
162238553
PubChem CID
12694336

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12694336 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0233607  LogD (pH = 7.4) -1.3904562 
Log P -0.14448373  Molar Refractivity 52.9415 cm3
Polarizability 20.059408 Å3 Polar Surface Area 45.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.196 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C10H14N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01084 external link
Analysis Note
may contain up to 0.5 eq carbonate
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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