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357263-49-1 molecular structure
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methyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate

ChemBase ID: 141042
Molecular Formular: C10H8N2O3
Molecular Mass: 204.18212
Monoisotopic Mass: 204.05349213
SMILES and InChIs

SMILES:
COC(=O)C(=O)c1c[nH]c2c1cccn2
Canonical SMILES:
COC(=O)C(=O)c1c[nH]c2c1cccn2
InChI:
InChI=1S/C10H8N2O3/c1-15-10(14)8(13)7-5-12-9-6(7)3-2-4-11-9/h2-5H,1H3,(H,11,12)
InChIKey:
LXGPNHJNIRDJER-UHFFFAOYSA-N

Cite this record

CBID:141042 http://www.chembase.cn/molecule-141042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
IUPAC Traditional name
methyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
Synonyms
Oxo-(1H-pyrrolo[2,3-b]pyridin-3-yl)-acetic acid methyl ester
Methyl α-oxo-7-azaindole-3-acetate
Methyl (7-Azaindol-3-yl)oxoacetate
α-Oxo-1H-pyrrolo[2,3-b]pyridine-3-acetic Acid Methyl Ester
(Oxo)(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic Acid Methyl Ester
Methyl 7-Azaindole-3-glyoxylate
氧代-(1H-吡咯并[2,3-b]吡啶-3-基)-乙酸甲酯
7-氮杂吲哚-3-乙醛酸甲酯
CAS Number
357263-49-1
MDL Number
MFCD04116182
PubChem SID
162235278
PubChem CID
6028556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6028556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.468598  H Acceptors
H Donor LogD (pH = 5.5) 1.113292 
LogD (pH = 7.4) 1.118166  Log P 1.1182665 
Molar Refractivity 51.907 cm3 Polarizability 20.346722 Å3
Polar Surface Area 72.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White to Off-White expand Show data source
Melting Point
165-168°C expand Show data source
170-172 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H8N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 701521 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - M288675 external link
An azaindole derivative as CRTH2 receptor antagonist.

REFERENCES

REFERENCES

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  • • Douhal, A., et al.: Nature, 378, 260 (1995)
  • • Sobolewski, A., et al.: Chem. Phys., 294, 73 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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