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1198106-25-0 molecular structure
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tert-butyl 3-(3-hydroxyprop-1-yn-1-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

ChemBase ID: 50647
Molecular Formular: C16H18N2O3
Molecular Mass: 286.32572
Monoisotopic Mass: 286.13174245
SMILES and InChIs

SMILES:
c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)C#CCO)C
Canonical SMILES:
OCC#Cc1cn(c2c1cc(C)cn2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H18N2O3/c1-11-8-13-12(6-5-7-19)10-18(14(13)17-9-11)15(20)21-16(2,3)4/h8-10,19H,7H2,1-4H3
InChIKey:
DZEDBPVJQMROGU-UHFFFAOYSA-N

Cite this record

CBID:50647 http://www.chembase.cn/molecule-50647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(3-hydroxyprop-1-yn-1-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(3-hydroxyprop-1-yn-1-yl)-5-methylpyrrolo[2,3-b]pyridine-1-carboxylate
Synonyms
tert-Butyl 3-(3-hydroxyprop-1-ynyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate, tech. grade
tert-Butyl 3-(3-hydroxyprop-1-ynyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
tert-Butyl 3-(3-hydroxyprop-1-ynyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate, tech. grade
CAS Number
1198106-25-0
MDL Number
MFCD13563095
PubChem SID
162055410
PubChem CID
46318193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.064004  H Acceptors
H Donor LogD (pH = 5.5) 2.434772 
LogD (pH = 7.4) 2.4347727  Log P 2.434773 
Molar Refractivity 77.1287 cm3 Polarizability 30.729792 Å3
Polar Surface Area 64.35 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
Purity
tech expand Show data source
Empirical Formula (Hill Notation)
C16H18N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001046 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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