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10242-01-0 molecular structure
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5-methoxy-1H-indole-3-carboxylic acid

ChemBase ID: 30561
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)ccc(c2)OC)C(=O)O
Canonical SMILES:
COc1ccc2c(c1)c(c[nH]2)C(=O)O
InChI:
InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey:
RVVSEZGJCOAUED-UHFFFAOYSA-N

Cite this record

CBID:30561 http://www.chembase.cn/molecule-30561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-1H-indole-3-carboxylic acid
IUPAC Traditional name
5-methoxy-1H-indole-3-carboxylic acid
Synonyms
5-Methoxy-1H-indole-3-carboxylic acid
CAS Number
10242-01-0
MDL Number
MFCD03265451
PubChem SID
160993868
PubChem CID
259191

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5508947  H Acceptors
H Donor LogD (pH = 5.5) -0.3707754 
LogD (pH = 7.4) -1.7876327  Log P 1.5719194 
Molar Refractivity 50.8639 cm3 Polarizability 20.378672 Å3
Polar Surface Area 62.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Hydrophobicity(logP)
2.135 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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