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1198097-92-5 molecular structure
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1-[(tert-butoxy)carbonyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

ChemBase ID: 50640
Molecular Formular: C14H16N2O4
Molecular Mass: 276.28784
Monoisotopic Mass: 276.111007
SMILES and InChIs

SMILES:
c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)C(=O)O)C
Canonical SMILES:
Cc1cnc2c(c1)c(cn2C(=O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C14H16N2O4/c1-8-5-9-10(12(17)18)7-16(11(9)15-6-8)13(19)20-14(2,3)4/h5-7H,1-4H3,(H,17,18)
InChIKey:
ZAIRJIDIJWMCHO-UHFFFAOYSA-N

Cite this record

CBID:50640 http://www.chembase.cn/molecule-50640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-5-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid
Synonyms
1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylic acid
1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CAS Number
1198097-92-5
MDL Number
MFCD13176651
PubChem SID
162055403
PubChem CID
46318187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4654033  H Acceptors
H Donor LogD (pH = 5.5) 0.36029145 
LogD (pH = 7.4) -0.99976283  Log P 2.3858616 
Molar Refractivity 71.9371 cm3 Polarizability 28.058853 Å3
Polar Surface Area 81.42 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)
C14H16N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001037 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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