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1125-31-1 molecular structure
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3-methyl-1H-indol-4-ol

ChemBase ID: 119497
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
[nH]1cc(c2c1cccc2O)C
Canonical SMILES:
Cc1c[nH]c2c1c(O)ccc2
InChI:
InChI=1S/C9H9NO/c1-6-5-10-7-3-2-4-8(11)9(6)7/h2-5,10-11H,1H3
InChIKey:
RYRARARYUZMODI-UHFFFAOYSA-N

Cite this record

CBID:119497 http://www.chembase.cn/molecule-119497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1H-indol-4-ol
IUPAC Traditional name
3-methyl-1H-indol-4-ol
Synonyms
3-methyl-1H-indol-4-ol
3-Methyl-4-hydroxy-1H-indole
CAS Number
1125-31-1
PubChem SID
162107977
PubChem CID
589774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 589774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.21531  H Acceptors
H Donor LogD (pH = 5.5) 2.2817807 
LogD (pH = 7.4) 2.2753131  Log P 2.281864 
Molar Refractivity 44.1666 cm3 Polarizability 17.944838 Å3
Polar Surface Area 36.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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