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63176-44-3 molecular structure
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2-methyl-1H-indole-3-carboxylic acid

ChemBase ID: 17200
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c12c(c([nH]c1cccc2)C)C(=O)O
Canonical SMILES:
OC(=O)c1c(C)[nH]c2c1cccc2
InChI:
InChI=1S/C10H9NO2/c1-6-9(10(12)13)7-4-2-3-5-8(7)11-6/h2-5,11H,1H3,(H,12,13)
InChIKey:
BHFYJMNOBRLYSC-UHFFFAOYSA-N

Cite this record

CBID:17200 http://www.chembase.cn/molecule-17200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-indole-3-carboxylic acid
IUPAC Traditional name
2-methyl-1H-indole-3-carboxylic acid
Synonyms
2-Methyl-1H-indole-3-carboxylic acid
CAS Number
63176-44-3
MDL Number
MFCD06203279
PubChem SID
160980507
PubChem CID
3159671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3401332  H Acceptors
H Donor LogD (pH = 5.5) -0.21555175 
LogD (pH = 7.4) -1.4881339  Log P 1.929152 
Molar Refractivity 49.5504 cm3 Polarizability 19.62843 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)
Hydrophobicity(logP)
2.33 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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