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103986-06-7 molecular structure
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2,3-dimethyl-1H-indole-6-carboxylic acid

ChemBase ID: 17066
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c12c(c(c([nH]2)C)C)ccc(c1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)[nH]c(c2C)C
InChI:
InChI=1S/C11H11NO2/c1-6-7(2)12-10-5-8(11(13)14)3-4-9(6)10/h3-5,12H,1-2H3,(H,13,14)
InChIKey:
UDPOIMGOHQYJEE-UHFFFAOYSA-N

Cite this record

CBID:17066 http://www.chembase.cn/molecule-17066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethyl-1H-indole-6-carboxylic acid
IUPAC Traditional name
2,3-dimethyl-1H-indole-6-carboxylic acid
Synonyms
2,3-Dimethyl-1H-indole-6-carboxylic acid
2,3-Dimethyl-1H-indole-6-carboxylic acid 97%
CAS Number
103986-06-7
MDL Number
MFCD06799503
PubChem SID
160980373
PubChem CID
2772885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2772885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9055076  H Acceptors
H Donor LogD (pH = 5.5) 0.8421862 
LogD (pH = 7.4) -0.76816374  Log P 2.4425735 
Molar Refractivity 54.5916 cm3 Polarizability 21.387466 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
>150°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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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