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347890-46-4 molecular structure
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tert-butyl N-(5-isothiocyanatopentyl)carbamate

ChemBase ID: 153076
Molecular Formular: C11H20N2O2S
Molecular Mass: 244.3537
Monoisotopic Mass: 244.12454889
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCCCCN=C=S
Canonical SMILES:
S=C=NCCCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-6-4-5-7-12-9-16/h4-8H2,1-3H3,(H,13,14)
InChIKey:
SRTMCAQUUMOZJY-UHFFFAOYSA-N

Cite this record

CBID:153076 http://www.chembase.cn/molecule-153076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-isothiocyanatopentyl)carbamate
IUPAC Traditional name
tert-butyl N-(5-isothiocyanatopentyl)carbamate
Synonyms
tert-Butyl N-(5-isothiocyanatopentyl)carbamate
N-Boc-5-isothiocyanatopentylamine
N-(5-异硫氰酰基戊基)氨基甲酸叔丁酯
N-Boc-5-异硫氰酰基戊胺
CAS Number
347890-46-4
MDL Number
MFCD01862960
PubChem SID
24849509
162247216
PubChem CID
3340418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15527 external link Add to cart Please log in.
Data Source Data ID
PubChem 3340418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.655905  H Acceptors
H Donor LogD (pH = 5.5) 2.7866547 
LogD (pH = 7.4) 2.7866547  Log P 2.7866547 
Molar Refractivity 68.2629 cm3 Polarizability 26.768589 Å3
Polar Surface Area 50.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
228.2 °F expand Show data source
Density
1.050 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.502 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
42/43 expand Show data source
Safety Statements
22-36/37-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H334 expand Show data source
GHS Precautionary statements
P261-P280-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C11H20N2O2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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