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122234-46-2 molecular structure
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tert-butyl N-(2-iodoethyl)carbamate

ChemBase ID: 237002
Molecular Formular: C7H14INO2
Molecular Mass: 271.09603
Monoisotopic Mass: 271.00692669
SMILES and InChIs

SMILES:
C(=O)(OC(C)(C)C)NCCI
Canonical SMILES:
ICCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C7H14INO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
InChIKey:
AOEDOXQZANMVHL-UHFFFAOYSA-N

Cite this record

CBID:237002 http://www.chembase.cn/molecule-237002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-iodoethyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-iodoethyl)carbamate
Synonyms
tert-butyl N-(2-iodoethyl)carbamate
(2-IODO-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER
CAS Number
122234-46-2
MDL Number
MFCD09951818
PubChem SID
164292912
PubChem CID
641024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 641024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.249966  H Acceptors
H Donor LogD (pH = 5.5) 1.9909939 
LogD (pH = 7.4) 1.9909939  Log P 1.9909939 
Molar Refractivity 52.5213 cm3 Polarizability 20.700125 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.201 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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