1-Methylindole - CAS 603-76-9

Catalog:	BB030671
Product Name:	1-Methylindole
CAS:	603-76-9
Synonyms:	1-methylindole

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Computed Properties

IUPAC Name:	1-methylindole
Description:	An impurity of Ramosetron.Ramosetron is a serotonin 5-HT3 receptor antagonist for the treatment of nausea and vomiting.
Molecular Weight:	131.17
Molecular Formula:	C9H9N
Canonical SMILES:	CN1C=CC2=CC=CC=C21
InChI:	InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
InChI Key:	BLRHMMGNCXNXJL-UHFFFAOYSA-N
Boiling Point:	236-239 °C
Purity:	> 95 %
Density:	1.026 g/cm³
Appearance:	Yellow liquid with a stench
MDL:	MFCD00005800
LogP:	2.17830
Vapor Pressure:	0.05 [mmHg]

Publication Number	Title	Priority Date
WO-2021068755-A1	Compound having brd4 inhibitory activity, preparation method therefor and use thereof	20191008
WO-2021059933-A1	Particles, aqueous dispersion, inkjet ink, film formation method, and image formation method	20190927
US-2021079146-A1	Polyolefin derivative and composite material	20190917
WO-2021038095-A1	Peptides and methods for the carbon-carbon bond formation	20190831
WO-2021033141-A1	Fused heterocyclic compounds and their use as pest control agents	20190820

PMID	Publication Date	Title	Journal
32092453	20200515	Differential activation of human pregnane X receptor PXR by isomeric mono-methylated indoles in intestinal and hepatic in vitro models	Toxicology letters
31201936	20191001	Mono-methylindoles induce CYP1A genes and inhibit CYP1A1 enzyme activity in human hepatocytes and HepaRG cells	Toxicology letters
22927359	20120917	Total synthesis of indole-derived allocolchicine analogues exhibiting strong apoptosis-inducing activity	Chemistry (Weinheim an der Bergstrasse, Germany)
22901897	20120915	A highly sensitive fluorescent viscosity sensor	Bioorganic & medicinal chemistry letters
22914194	20120901	Highly enantioselective trapping of zwitterionic intermediates by imines	Nature chemistry

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Related Functional Groups

Indoles

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[2642-37-7]
Indoxyl sulfate potassium salt
[365547-91-7]
Ethyl 2-amino-5-chloro-1H-indole-3-carboxylate
[1375064-65-5]
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[1375064-48-4]
Ethyl 3-Bromo-5-fluoroindole-1-carboxylate
[1375064-59-7]
Ethyl 3-Bromoindole-1-carboxylate

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GHS Hazard Statement:	H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.073499291
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	131.073499291
Rotatable Bond Count:	0
Topological Polar Surface Area:	4.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7