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103253-15-2 molecular structure
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3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl}-2,2-dimethylpropanoic acid

ChemBase ID: 153127
Molecular Formular: C21H21ClFNO2
Molecular Mass: 373.8483432
Monoisotopic Mass: 373.12448482
SMILES and InChIs

SMILES:
Cc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc1ccc(cc1)Cl)F
Canonical SMILES:
Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)F)C
InChI:
InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKey:
JLPYLHLUHJOPNL-UHFFFAOYSA-N

Cite this record

CBID:153127 http://www.chembase.cn/molecule-153127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl}-2,2-dimethylpropanoic acid
IUPAC Traditional name
3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl}-2,2-dimethylpropanoic acid
Synonyms
3-[1-(4-Chlorobenzyl)-5-fluoro-3-methyl-indol-2-yl]-2,2-dimethyl propanoic acid
L-655,240
CAS Number
103253-15-2
MDL Number
MFCD04040005
PubChem SID
24278524
162247267
PubChem CID
122070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L9539 external link Add to cart Please log in.
Data Source Data ID
PubChem 122070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5174656  H Acceptors
H Donor LogD (pH = 5.5) 5.2014227 
LogD (pH = 7.4) 3.4309313  Log P 6.225736 
Molar Refractivity 101.7318 cm3 Polarizability 39.873837 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble30 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
off-white solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... TBXA2R(6915) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H21O2NClF expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L9539 external link
Biochem/physiol Actions
Thromboxane A2 receptor antagonist, induces platelet aggregation and contraction of vascular and smooth muscle. Increases PI turnover with elevation of intracellular free Ca2+.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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