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7546-50-1 molecular structure
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2-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid

ChemBase ID: 173321
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
c1cnc2c(c1)c(c([nH]2)C)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c(C)[nH]c2c1cccn2
InChI:
InChI=1S/C10H10N2O2/c1-6-8(5-9(13)14)7-3-2-4-11-10(7)12-6/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
InChIKey:
UZRGDKPJTFSVNZ-UHFFFAOYSA-N

Cite this record

CBID:173321 http://www.chembase.cn/molecule-173321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid
IUPAC Traditional name
{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}acetic acid
Synonyms
2-Methyl-1H-pyrrolo[2,3-b]pyridine-3-acetic Acid
2-Methyl-7-aza-3-indolylacetic Acid
CAS Number
7546-50-1
PubChem SID
164229231
PubChem CID
49759082

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M288670 external link Add to cart
PubChem 49759082 external link
Data Source Data ID Price
TRC
M288670 external link Add to cart Please log in.
Data Source Data ID
PubChem 49759082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6484833  H Acceptors
H Donor LogD (pH = 5.5) -0.029936835 
LogD (pH = 7.4) -1.7768409  Log P 0.59195495 
Molar Refractivity 51.3975 cm3 Polarizability 19.930845 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M288670 external link
An azaindole derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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