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108128-12-7 molecular structure
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methyl 1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ChemBase ID: 289290
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
O=C(c1c[nH]c2c1ccnc2)OC
Canonical SMILES:
COC(=O)c1c[nH]c2c1ccnc2
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)7-4-11-8-5-10-3-2-6(7)8/h2-5,11H,1H3
InChIKey:
WLVQYRDGALHYAR-UHFFFAOYSA-N

Cite this record

CBID:289290 http://www.chembase.cn/molecule-289290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1H-pyrrolo[2,3-c]pyridine-3-carboxylate
IUPAC Traditional name
methyl 1H-pyrrolo[2,3-c]pyridine-3-carboxylate
Synonyms
Methyl 1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CAS Number
108128-12-7
MDL Number
MFCD16036494
PubChem SID
180674821
PubChem CID
54759246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD218448 Please log in.
Data Source Data ID
PubChem 54759246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.5767145  H Acceptors
H Donor LogD (pH = 5.5) 0.8119116 
LogD (pH = 7.4) 0.85691726  Log P 0.85781235 
Molar Refractivity 47.0129 cm3 Polarizability 19.073002 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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