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942206-08-8 molecular structure
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tert-butyl N-(5-iodo-3-methylpyridin-2-yl)-N-methylcarbamate

ChemBase ID: 296454
Molecular Formular: C12H17IN2O2
Molecular Mass: 348.18005
Monoisotopic Mass: 348.03347579
SMILES and InChIs

SMILES:
Cc1cc(cnc1N(C)C(=O)OC(C)(C)C)I
Canonical SMILES:
Ic1cnc(c(c1)C)N(C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C12H17IN2O2/c1-8-6-9(13)7-14-10(8)15(5)11(16)17-12(2,3)4/h6-7H,1-5H3
InChIKey:
HWHYESISLPNYCT-UHFFFAOYSA-N

Cite this record

CBID:296454 http://www.chembase.cn/molecule-296454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-iodo-3-methylpyridin-2-yl)-N-methylcarbamate
IUPAC Traditional name
tert-butyl N-(5-iodo-3-methylpyridin-2-yl)-N-methylcarbamate
Synonyms
tert-Butyl N-methyl-N-(5-iodo-3-methyl-2-pyridyl)carbamate
2-(N-Boc-methylamino)-5-iodo-3-methylpyridine
2-(N-Boc-甲胺基)-5-碘-3-甲基吡啶
CAS Number
942206-08-8
MDL Number
MFCD09037457
PubChem SID
180681985
PubChem CID
42553030

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5674107  LogD (pH = 7.4) 3.5674238 
Log P 3.567424  Molar Refractivity 76.0264 cm3
Polarizability 29.329468 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-100°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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