1,2,3,4-Tetrahydroisoquinoline - CAS 91-21-4

Catalog:	BB040078
Product Name:	1,2,3,4-Tetrahydroisoquinoline
CAS:	91-21-4
Synonyms:	1,2,3,4-tetrahydroisoquinoline

Technical Data

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Computed Properties

IUPAC Name:	1,2,3,4-tetrahydroisoquinoline
Description:	1,2,3,4-Tetrahydroisoquinoline (CAS# 91-21-4) is a useful research chemical.
Molecular Weight:	133.19
Molecular Formula:	C9H11N
Canonical SMILES:	C1CNCC2=CC=CC=C21
InChI:	InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
InChI Key:	UWYZHKAOTLEWKK-UHFFFAOYSA-N
Boiling Point:	232-233 °C
Melting Point:	-30 °C
Purity:	97 %
Density:	1.064 g/cm³
Appearance:	Clear yellow to brown liquid
MDL:	MFCD00006896
LogP:	1.66110

Publication Number	Title	Priority Date
US-10975102-B1	Heterocyclic diazenyl pyridinone copper(II) complexes as pharmacological antitumor agents	20200921
WO-2021127303-A1	Progranulin modulators and methods of using the same	20191220
WO-2021127561-A1	Isoindolinone and indazole compounds for the degradation of egfr	20191220
WO-2021123145-A1	Sigma-1 receptor ligands and uses thereof	20191219
WO-2021123174-A1	Sigma-1 receptor ligands and therapeutic uses thereof	20191219

PMID	Publication Date	Title	Journal
31099559	20190613	Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent	Journal of medicinal chemistry
30342220	20190201	Effects of 2-aryl-1-cyano-1,2,3,4-tetrohydroisoquinolines on apoptosis induction mechanism in NB4 and MKN-45 cells	Toxicology in vitro : an international journal published in association with BIBRA
29929980	20180831	An N-methyltransferase from Ephedra sinica catalyzing the formation of ephedrine and pseudoephedrine enables microbial phenylalkylamine production	The Journal of biological chemistry
29405651	20180601	1,2,3,4-Tetrahydroisoquinolines as inhibitors of HIV-1 integrase and human LEDGF/p75 interaction	Chemical biology & drug design
29510038	20180412	Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor γt Inverse Agonist	Journal of medicinal chemistry

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Related Functional Groups

Quinoline/Isoquinoline

[203506-30-3]
2-Amino-6-methoxy-3-methylquinoline
[13676-02-3]
2-Chloro-6-methoxyquinoline
[36034-54-5]
4-Methoxyisoquinoline
[77156-78-6]
4-Hydroxy-6-methoxyquinoline-3-carboxylic acid ethyl ester
[1535306-28-5]
6-Fluoro-8-iodoquinolin-2(1H)-one
[891782-60-8]
7-Bromo-3,4-dihydro-2H-isoquinolin-1-one

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GHS Hazard Statement:	H301 (65.44%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P262, P264, P270, P271, P273, P280, P301+P310, P301+P330+P331, P302+P350, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P309+P311, P310, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	111
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	133.089149355
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	133.089149355
Rotatable Bond Count:	0
Topological Polar Surface Area:	12 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6