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14844-73-6 molecular structure
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2,3-dimethyl-1H-indole-5-carboxylic acid

ChemBase ID: 12855
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
[nH]1c(c(c2c1ccc(c2)C(=O)O)C)C
Canonical SMILES:
OC(=O)c1ccc2c(c1)c(C)c([nH]2)C
InChI:
InChI=1S/C11H11NO2/c1-6-7(2)12-10-4-3-8(11(13)14)5-9(6)10/h3-5,12H,1-2H3,(H,13,14)
InChIKey:
KHJGIMZYCBPOBG-UHFFFAOYSA-N

Cite this record

CBID:12855 http://www.chembase.cn/molecule-12855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethyl-1H-indole-5-carboxylic acid
IUPAC Traditional name
2,3-dimethyl-1H-indole-5-carboxylic acid
Synonyms
2,3-Dimethyl-1H-indole-5-carboxylic acid
5-Carboxy-2,3-dimethyl-1H-indole
2,3-Dimethyl-1H-indole-5-carboxylic acid 97%
CAS Number
14844-73-6
MDL Number
MFCD00464053
PubChem SID
160976162
PubChem CID
693386

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9747837  H Acceptors
H Donor LogD (pH = 5.5) 0.5770978 
LogD (pH = 7.4) -0.88940746  Log P 2.4425735 
Molar Refractivity 54.5916 cm3 Polarizability 21.384087 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
239-242°C expand Show data source
242 - 244°C expand Show data source
Partition Coefficient
2.542 expand Show data source
Hydrophobicity(logP)
3.015 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon 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
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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