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2436-17-1 molecular structure
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2-(5-methoxy-1H-indol-3-yl)acetonitrile

ChemBase ID: 16373
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
[nH]1cc(c2cc(ccc12)OC)CC#N
Canonical SMILES:
N#CCc1c[nH]c2c1cc(OC)cc2
InChI:
InChI=1S/C11H10N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4H2,1H3
InChIKey:
ZBQCXEREMRGOCO-UHFFFAOYSA-N

Cite this record

CBID:16373 http://www.chembase.cn/molecule-16373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-methoxy-1H-indol-3-yl)acetonitrile
IUPAC Traditional name
2-(5-methoxy-1H-indol-3-yl)acetonitrile
Synonyms
5-Methoxyindole-3-acetonitrile
3-(Cyanomethyl)-5-methoxy-1H-indole
(5-Methoxy-1H-indol-3-yl)acetonitrile
3-(Cyanomethyl)-5-methoxyindole
5-Methoxy-3-indolylacetonitrile
5-甲氧基吲哚-3-乙腈
CAS Number
2436-17-1
MDL Number
MFCD02094163
PubChem SID
24880382
160979680
PubChem CID
3564783

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3564783 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.361561  H Acceptors
H Donor LogD (pH = 5.5) 1.6100338 
LogD (pH = 7.4) 1.6100336  Log P 1.6100338 
Molar Refractivity 53.8946 cm3 Polarizability 21.585411 Å3
Polar Surface Area 48.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-69 °C(lit.) expand Show data source
65-69°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H10N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567655 external link
Packaging
5 g in glass bottle
Application
Reactant for preparation of (-)- and (+)-debromoflustramine B and its analogues as selective butyrylcholinesterase inhibitors1Reactant for preparation of carboline analogs as potent MAPKAP-K2 inhibitors2Reactant for preparation of indole-N-acetic acid derivatives as aldose reductase inhibitors for diabetic complications treatment3Reactant for preparation of debromoflustramine B and labeled Me(3a)-13C-physostigmine4Reactant for preparation of physostigmine and physovenine5Reactant for preparation of phenethyl substituted indole derivatives as melatoninergic agonists and antagonists6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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