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1040682-84-5 molecular structure
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1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid

ChemBase ID: 29736
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
c1cnc(c2c1[nH]cc2)C(=O)O
Canonical SMILES:
OC(=O)c1nccc2c1cc[nH]2
InChI:
InChI=1S/C8H6N2O2/c11-8(12)7-5-1-3-9-6(5)2-4-10-7/h1-4,9H,(H,11,12)
InChIKey:
KDGNDVIFEUMRNO-UHFFFAOYSA-N

Cite this record

CBID:29736 http://www.chembase.cn/molecule-29736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid
IUPAC Traditional name
1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid
Synonyms
1H-Pyrrolo[3,2-c]pyridine-4-carboxylic acid
1H-Pyrrolo[3,2-c]pyridine-4-carboxylic acid
CAS Number
1040682-84-5
MDL Number
MFCD09965904
PubChem SID
160993043
PubChem CID
26076437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26076437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.88502425  H Acceptors
H Donor LogD (pH = 5.5) -0.7829103 
LogD (pH = 7.4) -0.79310435  Log P -0.78280455 
Molar Refractivity 41.8718 cm3 Polarizability 16.981014 Å3
Polar Surface Area 65.98 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)
C8H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001003 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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