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383132-27-2 molecular structure
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4,6-dimethyl-1H-indole-2-carboxylic acid

ChemBase ID: 31659
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)c(cc(c2)C)C)C(=O)O
Canonical SMILES:
Cc1cc(C)c2c(c1)[nH]c(c2)C(=O)O
InChI:
InChI=1S/C11H11NO2/c1-6-3-7(2)8-5-10(11(13)14)12-9(8)4-6/h3-5,12H,1-2H3,(H,13,14)
InChIKey:
HRHYVQGVACIBPS-UHFFFAOYSA-N

Cite this record

CBID:31659 http://www.chembase.cn/molecule-31659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dimethyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
4,6-dimethyl-1H-indole-2-carboxylic acid
Synonyms
4,6-Dimethyl-1H-indole-2-carboxylic acid
CAS Number
383132-27-2
MDL Number
MFCD02664431
PubChem SID
160994966
PubChem CID
3445901

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.618439  H Acceptors
H Donor LogD (pH = 5.5) 0.7988675 
LogD (pH = 7.4) -0.6600806  Log P 2.6764345 
Molar Refractivity 54.3606 cm3 Polarizability 21.393778 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
168 - 170°C expand Show data source
Hydrophobicity(logP)
3.129 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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