Home > Compound List > Compound details
23077-43-2 molecular structure
click picture or here to close

5-fluoro-1H-indole-3-carboxylic acid

ChemBase ID: 237935
Molecular Formular: C9H6FNO2
Molecular Mass: 179.1478432
Monoisotopic Mass: 179.03825666
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)ccc(c2)F)C(=O)O
Canonical SMILES:
Fc1ccc2c(c1)c(c[nH]2)C(=O)O
InChI:
InChI=1S/C9H6FNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
InChIKey:
SDZBAXLIHRBNOV-UHFFFAOYSA-N

Cite this record

CBID:237935 http://www.chembase.cn/molecule-237935.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1H-indole-3-carboxylic acid
IUPAC Traditional name
5-fluoro-1H-indole-3-carboxylic acid
Synonyms
5-fluoro-1H-indole-3-carboxylic acid
CAS Number
23077-43-2
MDL Number
MFCD00047171
PubChem SID
164293845
PubChem CID
17750930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5369115  H Acceptors
H Donor LogD (pH = 5.5) -0.08386864 
LogD (pH = 7.4) -1.4917374  Log P 1.8722926 
Molar Refractivity 44.6171 cm3 Polarizability 17.540886 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
225 - 227°C expand Show data source
Hydrophobicity(logP)
2.355 expand Show data source
Purity
95% expand Show data source
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