1-Methylindole-3-carboxaldehyde - CAS 19012-03-4

Name: 1-Methylindole-3-carboxaldehyde
Brand: BOC Sciences
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Catalog:	BB014700
Product Name:	1-Methylindole-3-carboxaldehyde
CAS:	19012-03-4
Synonyms:	1-methylindole-3-carbaldehyde

Technical Data

IUPAC Name:	1-methylindole-3-carbaldehyde
Description:	1-Methylindole-3-carboxaldehyde (CAS# 19012-03-4) is a useful research reagent for organic synthesis. An indole derivative and a phenolic compound isolated from mushroom Phellinus linteus.
Molecular Weight:	159.18
Molecular Formula:	C10H9NO
Canonical SMILES:	CN1C=C(C2=CC=CC=C21)C=O
InChI:	InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
InChI Key:	KXYBYRKRRGSZCX-UHFFFAOYSA-N
Boiling Point:	318.7 °C at 760 mmHg
Melting Point:	67-72 °C
Purity:	95 %
Density:	1.1 g/cm³
Solubility:	>23.9 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	Light yellow to orange or brown crystalline powder
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00014570
LogP:	1.99080

GHS Hazard Statement:	H315 (100%): 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

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PMID	Publication Date	Title	Journal
19875329	20091201	Formyl- and acetylindols: vibrational spectroscopy of an expectably pharmacologically active compound family	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
19619277	20090720	A novel chalcone derivative which acts as a microtubule depolymerising agent and an inhibitor of P-gp and BCRP in in-vitro and in-vivo glioblastoma models	BMC cancer
21201799	20080823	N-Acetyl-2-hydroxy-N'-[methoxy(1-methylindol-2-yl)methyl]benzohydrazide	Acta crystallographica. Section E, Structure reports online
16483769	20060501	Low molecular weight indole fragments as IMPDH inhibitors	Bioorganic & medicinal chemistry letters
15004388	20040301	(Z)-3-(1-Methyl-1H-indol-3-yl)-2-(thiophen-3-yl)acrylonitrile	Acta crystallographica. Section C, Crystal structure communications

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.068413911
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	159.068413911
Rotatable Bond Count:	1
Topological Polar Surface Area:	22 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7