Home > Compound List > Compound details
800401-63-2 molecular structure
click picture or here to close

5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

ChemBase ID: 61642
Molecular Formular: C8H5ClN2O2
Molecular Mass: 196.5905
Monoisotopic Mass: 196.00395509
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)nc(cc2)Cl)C(=O)O
Canonical SMILES:
Clc1ccc2c(n1)cc([nH]2)C(=O)O
InChI:
InChI=1S/C8H5ClN2O2/c9-7-2-1-4-5(11-7)3-6(10-4)8(12)13/h1-3,10H,(H,12,13)
InChIKey:
LTAXMSVURJPVQV-UHFFFAOYSA-N

Cite this record

CBID:61642 http://www.chembase.cn/molecule-61642.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
IUPAC Traditional name
5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
Synonyms
5-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
5-Chloro-4-azaindole-2-carboxylic acid
5-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
5-氯-4-吖吲哚-2-羧酸
CAS Number
800401-63-2
MDL Number
MFCD18261123
PubChem SID
162027383
PubChem CID
11665585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11665585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6065953  H Acceptors
H Donor LogD (pH = 5.5) -0.24708907 
LogD (pH = 7.4) -1.6985079  Log P 1.6419916 
Molar Refractivity 47.6154 cm3 Polarizability 18.93604 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
300°C+ expand Show data source
300+ °C expand Show data source
ca 295°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle