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876715-82-1 molecular structure
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3,5,7-trimethyl-1H-indole-2-carboxylic acid

ChemBase ID: 17124
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
c12c(c(c([nH]1)C(=O)O)C)cc(cc2C)C
Canonical SMILES:
Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)O
InChI:
InChI=1S/C12H13NO2/c1-6-4-7(2)10-9(5-6)8(3)11(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)
InChIKey:
XFNONUNNILCXRU-UHFFFAOYSA-N

Cite this record

CBID:17124 http://www.chembase.cn/molecule-17124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,7-trimethyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
3,5,7-trimethyl-1H-indole-2-carboxylic acid
Synonyms
3,5,7-Trimethyl-1H-indole-2-carboxylic acid
3,5,7-Trimethyl-1H-indole-2-carboxylic acid
CAS Number
876715-82-1
MDL Number
MFCD07186365
PubChem SID
160980431
PubChem CID
3159613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.467722  H Acceptors
H Donor LogD (pH = 5.5) 1.1671721 
LogD (pH = 7.4) -0.19492026  Log P 3.189856 
Molar Refractivity 59.4018 cm3 Polarizability 23.160862 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C12H13NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00456 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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