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82560-54-1 molecular structure
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ethyl 3-{[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl](propan-2-yl)amino}propanoate

ChemBase ID: 157080
Molecular Formular: C20H30N2O5S
Molecular Mass: 410.5276
Monoisotopic Mass: 410.18754307
SMILES and InChIs

SMILES:
CCOC(=O)CCN(C(C)C)SN(C)C(=O)Oc1cccc2c1OC(C2)(C)C
Canonical SMILES:
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
InChI:
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
InChIKey:
FYZBOYWSHKHDMT-UHFFFAOYSA-N

Cite this record

CBID:157080 http://www.chembase.cn/molecule-157080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-{[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl](propan-2-yl)amino}propanoate
IUPAC Traditional name
oncol
Synonyms
Benfuracarb
丙硫克百威
CAS Number
82560-54-1
MDL Number
MFCD00210247
PubChem SID
162251217
24869331
PubChem CID
54886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4871302  LogD (pH = 7.4) 3.5045536 
Log P 3.5047803  Molar Refractivity 107.9119 cm3
Polarizability 43.230625 Å3 Polar Surface Area 68.31 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
AY5088000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2810 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-23-50/53-62 expand Show data source
Safety Statements
36/37-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H331-H361-H410 expand Show data source
GHS Precautionary statements
P261-P273-P281-P311-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C20H30N2O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31544 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45759 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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