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1171920-80-1 molecular structure
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tert-butyl N-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}carbamate

ChemBase ID: 44993
Molecular Formular: C12H16N4O2
Molecular Mass: 248.28104
Monoisotopic Mass: 248.12732577
SMILES and InChIs

SMILES:
c1(cnc2c(c1)ncn2C)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)Nc1cnc2c(c1)ncn2C
InChI:
InChI=1S/C12H16N4O2/c1-12(2,3)18-11(17)15-8-5-9-10(13-6-8)16(4)7-14-9/h5-7H,1-4H3,(H,15,17)
InChIKey:
VKDSJLDXOOVMGB-UHFFFAOYSA-N

Cite this record

CBID:44993 http://www.chembase.cn/molecule-44993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-{3-methyl-3H-imidazo[4,5-b]pyridin-6-yl}carbamate
IUPAC Traditional name
tert-butyl N-{3-methylimidazo[4,5-b]pyridin-6-yl}carbamate
Synonyms
tert-Butyl 3-methyl-3H-imidazo[4,5-b]pyridin-6-ylcarbamate
tert-Butyl 3-methyl-3H-imidazo[4,5-b]pyridin-6-ylcarbamate
CAS Number
1171920-80-1
MDL Number
MFCD12922812
PubChem SID
162049756
PubChem CID
46737961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.682912  H Acceptors
H Donor LogD (pH = 5.5) 1.5434926 
LogD (pH = 7.4) 1.5439231  Log P 1.5439309 
Molar Refractivity 67.9531 cm3 Polarizability 25.96262 Å3
Polar Surface Area 69.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C12H16N4O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001229 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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