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281204-89-5 molecular structure
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tert-butyl 4-iodo-1,2,3,6-tetrahydropyridine-1-carboxylate

ChemBase ID: 813814
Molecular Formular: C10H16INO2
Molecular Mass: 309.14401
Monoisotopic Mass: 309.02257676
SMILES and InChIs

SMILES:
N1(CC=C(CC1)I)C(=O)OC(C)(C)C
Canonical SMILES:
IC1=CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H16INO2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h4H,5-7H2,1-3H3
InChIKey:
HZWIVXXHANBLDO-UHFFFAOYSA-N

Cite this record

CBID:813814 http://www.chembase.cn/molecule-813814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-iodo-1,2,3,6-tetrahydropyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-iodo-3,6-dihydro-2H-pyridine-1-carboxylate
Synonyms
tert-butyl 4-iodo-5,6-dihydropyridine-1(2H)-carboxylate
CAS Number
281204-89-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35907 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35907 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.067628  LogD (pH = 7.4) 2.067628 
Log P 2.067628  Molar Refractivity 66.1774 cm3
Polarizability 25.175297 Å3 Polar Surface Area 29.54 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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