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860496-20-4 molecular structure
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1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

ChemBase ID: 287611
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
O=C(c1c[nH]c2cccnc12)O
Canonical SMILES:
OC(=O)c1c[nH]c2c1nccc2
InChI:
InChI=1S/C8H6N2O2/c11-8(12)5-4-10-6-2-1-3-9-7(5)6/h1-4,10H,(H,11,12)
InChIKey:
VAQUJLYRUQNSEV-UHFFFAOYSA-N

Cite this record

CBID:287611 http://www.chembase.cn/molecule-287611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
IUPAC Traditional name
1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
Synonyms
4-Azaindole-3-carboxylic acid
CAS Number
860496-20-4
MDL Number
MFCD11559014
PubChem SID
180673142
PubChem CID
18754117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD158625 Please log in.
Data Source Data ID
PubChem 18754117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6304677  H Acceptors
H Donor LogD (pH = 5.5) -0.95971364 
LogD (pH = 7.4) -2.4204564  Log P -0.0027274487 
Molar Refractivity 41.8718 cm3 Polarizability 16.983696 Å3
Polar Surface Area 65.98 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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