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10241-97-1 molecular structure
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5-methyl-1H-indole-2-carboxylic acid

ChemBase ID: 119145
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)cc(cc2)C)C(=O)O
Canonical SMILES:
Cc1ccc2c(c1)cc([nH]2)C(=O)O
InChI:
InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey:
DAITVOCMWPNFTL-UHFFFAOYSA-N

Cite this record

CBID:119145 http://www.chembase.cn/molecule-119145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
5-methyl-1H-indole-2-carboxylic acid
Synonyms
5-methyl-1H-indole-2-carboxylic acid
NSC 88873
5-Methylindole-2-carboxylic acid
5-甲基吲哚-2-甲酸
CAS Number
10241-97-1
EC Number
000-000-0
MDL Number
MFCD00047166
Beilstein Number
144055
PubChem SID
24896747
162107335
PubChem CID
259188

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.601352  H Acceptors
H Donor LogD (pH = 5.5) 0.26895973 
LogD (pH = 7.4) -1.1795527  Log P 2.1630132 
Molar Refractivity 49.3194 cm3 Polarizability 19.629143 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
218 - 220°C expand Show data source
ca 235°C dec. expand Show data source
Hydrophobicity(logP)
2.63 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
26-37 expand Show data source
TSCA Listed
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
99% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M2627 external link
Application
reactant in preparation of Pin1 inhibitors as potential antitumor agentsreactant in preparation of non-imidazole human histamine H4 receptor antagonists
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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