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1040682-92-5 molecular structure
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methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate

ChemBase ID: 29739
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
c12c(c(ncc1)C(=O)OC)cc[nH]2
Canonical SMILES:
COC(=O)c1nccc2c1cc[nH]2
InChI:
InChI=1S/C9H8N2O2/c1-13-9(12)8-6-2-4-10-7(6)3-5-11-8/h2-5,10H,1H3
InChIKey:
VLFGZDBQUVCFJQ-UHFFFAOYSA-N

Cite this record

CBID:29739 http://www.chembase.cn/molecule-29739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate
IUPAC Traditional name
methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate
Synonyms
Methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate
Methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate
CAS Number
1040682-92-5
MDL Number
MFCD09965907
PubChem SID
160993046
PubChem CID
26076445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26076445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.426654  H Acceptors
H Donor LogD (pH = 5.5) 0.7463512 
LogD (pH = 7.4) 1.038125  Log P 1.0436627 
Molar Refractivity 46.6409 cm3 Polarizability 19.075132 Å3
Polar Surface Area 54.98 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)
C9H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001005 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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