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271245-28-4 molecular structure
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tert-butyl N-(2-{[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxy}ethyl)carbamate

ChemBase ID: 297601
Molecular Formular: C16H23ClINO3
Molecular Mass: 439.71619
Monoisotopic Mass: 439.04111928
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCOC(C)(CI)c1ccc(cc1)Cl
Canonical SMILES:
ICC(c1ccc(cc1)Cl)(OCCNC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C16H23ClINO3/c1-15(2,3)22-14(20)19-9-10-21-16(4,11-18)12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKey:
YKDQKLZKLXUEAA-UHFFFAOYSA-N

Cite this record

CBID:297601 http://www.chembase.cn/molecule-297601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-{[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxy}ethyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-{[2-(4-chlorophenyl)-1-iodopropan-2-yl]oxy}ethyl)carbamate
Synonyms
tert-Butyl 2-[1-(4-chlorophenyl)-2-iodo-1-methylethoxy]ethyl carbamate
N-Boc-(2-[1-(4-chlorophenyl)-2-iodo-1-methyl]ethoxy)ethylamine
N-Boc-(2-[1-(4-氯苯基)-2-碘-1-甲基]乙氧基)乙胺
CAS Number
271245-28-4
MDL Number
MFCD08064253
PubChem SID
180683132
PubChem CID
15472737

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 15472737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.458226  H Acceptors
H Donor LogD (pH = 5.5) 4.6128798 
LogD (pH = 7.4) 4.6128798  Log P 4.6128798 
Molar Refractivity 97.2906 cm3 Polarizability 38.22975 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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