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24621-70-3 molecular structure
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1H-indol-2-ylmethanol

ChemBase ID: 141400
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc([nH]2)CO
Canonical SMILES:
OCc1cc2c([nH]1)cccc2
InChI:
InChI=1S/C9H9NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-5,10-11H,6H2
InChIKey:
XEEANGGQJOWRTG-UHFFFAOYSA-N

Cite this record

CBID:141400 http://www.chembase.cn/molecule-141400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indol-2-ylmethanol
IUPAC Traditional name
1H-indol-2-ylmethanol
Synonyms
(1H-Indol-2-yl)methanol
NSC 165230
2-(Hydroxymethyl)indole
1H-Indole-2-methanol
2-羟甲基吲哚
1H-吲哚-2-甲醇
CAS Number
24621-70-3
MDL Number
MFCD00030195
PubChem SID
162235634
PubChem CID
98783

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98783 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.6297035  H Acceptors
H Donor LogD (pH = 5.5) 1.2246592 
LogD (pH = 7.4) 1.2246591  Log P 1.2246592 
Molar Refractivity 43.8379 cm3 Polarizability 18.035334 Å3
Polar Surface Area 36.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-78 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C9H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687227 external link
Application
Useful starter in indole chemistry.5
Reactant for the synthesis of:
• Oxazino[4,3-a]indoles1
• 2-arylsulfonylmethyl-3-piperazinylmethylindole derivatives as 5-HT6 receptor ligands2
• SR13668 designed to mimic the unique anticancer mechanisms of dietary indole-3-carbinol to block Akt signaling3
• Azido- and isothiocyanato-substituted indoles as melatoninergic agents4
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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