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393183-92-1 molecular structure
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4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid

ChemBase ID: 12334
Molecular Formular: C12H12FNO3
Molecular Mass: 237.2269832
Monoisotopic Mass: 237.08012147
SMILES and InChIs

SMILES:
C(=O)(CCC(=O)N1CCc2cc(ccc12)F)O
Canonical SMILES:
OC(=O)CCC(=O)N1CCc2c1ccc(c2)F
InChI:
InChI=1S/C12H12FNO3/c13-9-1-2-10-8(7-9)5-6-14(10)11(15)3-4-12(16)17/h1-2,7H,3-6H2,(H,16,17)
InChIKey:
ZDCJLZIXLLVVRJ-UHFFFAOYSA-N

Cite this record

CBID:12334 http://www.chembase.cn/molecule-12334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
IUPAC Traditional name
4-(5-fluoro-2,3-dihydroindol-1-yl)-4-oxobutanoic acid
Synonyms
4-(5-Fluoro-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
CAS Number
393183-92-1
MDL Number
MFCD00214471
PubChem SID
160975641
PubChem CID
2782740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9357054  H Acceptors
H Donor LogD (pH = 5.5) -0.48882416 
LogD (pH = 7.4) -2.1123035  Log P 1.0824754 
Molar Refractivity 58.4562 cm3 Polarizability 22.127232 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
160-162°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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