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71987-67-2 molecular structure
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2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid

ChemBase ID: 16891
Molecular Formular: C11H10FNO2
Molecular Mass: 207.2010032
Monoisotopic Mass: 207.06955679
SMILES and InChIs

SMILES:
c12c([nH]c(c1CC(=O)O)C)ccc(c2)F
Canonical SMILES:
Cc1c(CC(=O)O)c2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C11H10FNO2/c1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)
InChIKey:
VJZAMNBVIWOUJR-UHFFFAOYSA-N

Cite this record

CBID:16891 http://www.chembase.cn/molecule-16891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid
IUPAC Traditional name
(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid
Synonyms
(5-Fluoro-2-methyl-1H-indol-3-yl)-acetic acid
(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid
CAS Number
71987-67-2
MDL Number
MFCD02664389
PubChem SID
160980198
PubChem CID
2772338

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.254641  H Acceptors
H Donor LogD (pH = 5.5) 0.7849036 
LogD (pH = 7.4) -0.9435254  Log P 2.0520194 
Molar Refractivity 53.8182 cm3 Polarizability 21.144629 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 182°C expand Show data source
Partition Coefficient
2.485 expand Show data source
Hydrophobicity(logP)
2.164 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
Purity
95% expand Show data source
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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