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167479-01-8 molecular structure
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tert-butyl N-(3-iodopropyl)carbamate

ChemBase ID: 804395
Molecular Formular: C8H16INO2
Molecular Mass: 285.12261
Monoisotopic Mass: 285.02257676
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)CCCI
Canonical SMILES:
ICCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H16INO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
InChIKey:
ORVXNBKOWDNMGB-UHFFFAOYSA-N

Cite this record

CBID:804395 http://www.chembase.cn/molecule-804395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(3-iodopropyl)carbamate
IUPAC Traditional name
tert-butyl N-(3-iodopropyl)carbamate
Synonyms
CARBAMIC ACID, N-(3-IODOPROPYL)-, 1,1-DIMETHYLETHYL ESTER
CAS Number
167479-01-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21351 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21351 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.110185  H Acceptors
H Donor LogD (pH = 5.5) 2.206861 
LogD (pH = 7.4) 2.206861  Log P 2.206861 
Molar Refractivity 57.2327 cm3 Polarizability 22.492367 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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