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90563-58-9 molecular structure
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1-methyl-1H-indol-2-ol

ChemBase ID: 40805
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
c1(n(c2c(c1)cccc2)C)O
Canonical SMILES:
Cn1c(O)cc2c1cccc2
InChI:
InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-6,11H,1H3
InChIKey:
YCMWUYPNOPVGGT-UHFFFAOYSA-N

Cite this record

CBID:40805 http://www.chembase.cn/molecule-40805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-indol-2-ol
IUPAC Traditional name
1-methylindol-2-ol
Synonyms
1-Methyl-1H-indol-2-ol
CAS Number
90563-58-9
MDL Number
MFCD01935997
PubChem SID
162045568
PubChem CID
2763659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.89862  H Acceptors
H Donor LogD (pH = 5.5) 2.0814078 
LogD (pH = 7.4) 2.0812736  Log P 2.0814095 
Molar Refractivity 43.2754 cm3 Polarizability 17.94127 Å3
Polar Surface Area 25.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88 - 91 °C expand Show data source
88-91°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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