4,5,6,7-Tetrahydroindole - CAS 13618-91-2

Catalog:	BB008313
Product Name:	4,5,6,7-Tetrahydroindole
CAS:	13618-91-2
Synonyms:	4,5,6,7-tetrahydro-1H-indole

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Computed Properties

IUPAC Name:	4,5,6,7-tetrahydro-1H-indole
Description:	4,5,6,7-Tetrahydroindole (CAS# 13618-91-2) is used in preparation of chiral tetraaryl-substituted Methane. Also, used in preparation of 4-substituted Phenylamidine derivatives used for controlling phytopathogenic microorganisms.
Molecular Weight:	121.18
Molecular Formula:	C8H11N
Canonical SMILES:	C1CCC2=C(C1)C=CN2
InChI:	InChI=1S/C8H11N/c1-2-4-8-7(3-1)5-6-9-8/h5-6,9H,1-4H2
InChI Key:	KQBVVLOYXDVATK-UHFFFAOYSA-N
Boiling Point:	253.3 °C at 760 mmHg
Density:	1.057 g/cm³
Appearance:	White to orange solid
LogP:	1.89350

Publication Number	Title	Priority Date
CN-112552224-A	Synthesis method of 4-hydroxyindole	20201230
CN-112494484-A	Application of chiral tetraaryl substituted methane	20201214
WO-2021137713-A1	Process for trimerization of ethylene and apparatus for trimerization of ethylene	20191230
WO-2021133202-A1	Transition metal oxocarboxylate composition and method for preparing thereof	20191227
WO-2021045641-A1	Method for preparing catalytic system for olefin oligomerization	20190906

PMID	Publication Date	Title	Journal
23010268	20121101	Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates	Bioorganic & medicinal chemistry letters
21902275	20111104	Direct functionalization of (un)protected tetrahydroisoquinoline and isochroman under iron and copper catalysis: two metals, two mechanisms	The Journal of organic chemistry
21256957	20110501	Maintenance of immune hyporesponsiveness to melanosomal proteins by DHICA-mediated antioxidation: Possible implications for autoimmune vitiligo	Free radical biology & medicine
16298134	20060315	Synthesis, cellular uptake and animal toxicity of a tetra(carboranylphenyl)-tetrabenzoporphyrin	Bioorganic & medicinal chemistry

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[53995-78-1]
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[1375064-43-9]
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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

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	121.089149355
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	121.089149355
Rotatable Bond Count:	0
Topological Polar Surface Area:	15.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9