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945029-05-0 molecular structure
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methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate

ChemBase ID: 22310
Molecular Formular: C11H10N2O2
Molecular Mass: 202.2093
Monoisotopic Mass: 202.07422757
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc2c(nc1)[nH]cc2)OC
Canonical SMILES:
COC(=O)/C=C/c1cnc2c(c1)cc[nH]2
InChI:
InChI=1S/C11H10N2O2/c1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8/h2-7H,1H3,(H,12,13)/b3-2+
InChIKey:
SWDITGRTPKJPDC-NSCUHMNNSA-N

Cite this record

CBID:22310 http://www.chembase.cn/molecule-22310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
methyl (2E)-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
IUPAC Traditional name
methyl 3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
methyl (2E)-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}prop-2-enoate
Synonyms
3-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-acrylic acid methyl ester
3-(1H-Pyrrolo[2,3-b]pyridin-5-yl)-acrylic acid methyl ester
CAS Number
945029-05-0
MDL Number
MFCD09260185
PubChem SID
160985617
PubChem CID
24229251

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229251 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.568665  H Acceptors
H Donor LogD (pH = 5.5) 1.7465634 
LogD (pH = 7.4) 1.7636423  Log P 1.7638652 
Molar Refractivity 56.7112 cm3 Polarizability 21.933321 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192-193°C expand Show data source
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
99% expand Show data source
Empirical Formula (Hill Notation)
C11H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000941 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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