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932710-66-2 molecular structure
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tert-butyl N-(benzenesulfonyl)-N-(2-methylpropyl)carbamate

ChemBase ID: 151015
Molecular Formular: C15H23NO4S
Molecular Mass: 313.41242
Monoisotopic Mass: 313.13477922
SMILES and InChIs

SMILES:
CC(C)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
Canonical SMILES:
CC(CN(S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C15H23NO4S/c1-12(2)11-16(14(17)20-15(3,4)5)21(18,19)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
InChIKey:
ILVKRAHSTKXYMF-UHFFFAOYSA-N

Cite this record

CBID:151015 http://www.chembase.cn/molecule-151015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(benzenesulfonyl)-N-(2-methylpropyl)carbamate
IUPAC Traditional name
tert-butyl N-(benzenesulfonyl)-N-(2-methylpropyl)carbamate
Synonyms
N-Boc-α-(phenylsulfonyl)isobutylamine
N-Boc-α-(苯磺酰)异丁胺
CAS Number
932710-66-2
PubChem SID
162245174
24885499
PubChem CID
16218340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
679550 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.709115 
LogD (pH = 7.4) 3.709115  Log P 3.709115 
Molar Refractivity 81.8519 cm3 Polarizability 32.957355 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109-114 °C 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
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C15H23NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679550 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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