1-Benzyl-1,2,3,4-Tetrahydroisoquinoline

HCID 98468
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
19716-56-4
Standard SMILES
c1ccc(CC2NCCc3ccccc32)cc1
InChIKey
YRYCIFUZSUMAAY-UHFFFAOYSA-N
Molecular formula
C16H17N
Average molar mass
223.31 g/mol
Monoisotopic mass
223.13609954

Overview

(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline is a benzyltetrahydroisoquinoline. It is a conjugate base of a 1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium.

Names & identifiers

Preferred name
1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
IUPAC
1-benzyl-1,2,3,4-tetrahydroisoquinoline
English name
1-Benzyl-1,2,3,4-tetrahydroisoquinoline
Molecular formula
C16H17N
Molecular weight
223.31

Names & synonyms

1-Benzyl-1,2,3,4-tetrahydroisoquinoline19716-56-41BnTIQS49 Isoquinoline1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinolineX4S06GK4KNIsoquinoline, 1,2,3,4-tetrahydro-1-(phenylmethyl)-NSC-140739J432.285ADTXSID70864898AR-R 15209RefChem:907504
Show more names
DTXCID108133651-benzyl-1,2,3,4-tetrahydro-isoquinoline(R,S)-Tetrahydrobenzylisoquinoline(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinolineCHEMBL21640MFCD00024130Isoquinoline, 1-benzyl-1,2,3,4-tetrahydro-,rac-(1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline

Database identifiers

CAS
19716-56-4
PubChem CID
98468
DTXSID
DTXSID70864898
ChEMBL
CHEMBL21640
ChEBI
CHEBI:16804
UNII
X4S06GK4KN
Nikkaji
J432.285A

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
12 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
17

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Boiling point
120 °C · 120 °C(Press: 0.005 Torr)
Density
1.06 · 1.060±0.06 g/cm3(Predicted)
pka
9.66 · 9.66±0.40(Predicted)
FDA UNII
4 S06GK4KN · X4S06GK4KN
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

Safety data

hs_code
2933499090
Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H315-H319-H335
Precautionary statements
P280-P261

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

Drugs that bind to but do not activate DOPAMINE RECEPTORS, thereby blocking the actions of dopamine or exogenous agonists. Many drugs used in the treatment of psychotic disorders (ANTIPSYCHOTIC AGENTS) are dopamine antagonists, although their therapeutic effects may be due to long-term adjustments of the brain rather than to the acute effects of blocking dopamine receptors. Dopamine antagonists have been used for several other clinical purposes including as ANTIEMETICS, in the treatment of Tourette syndrome, and for hiccup. Dopamine receptor blockade is associated with NEUROLEPTIC MALIGNANT SYNDROME.

Cellular LocationsMembrane

Applications

Uses1-Benzyl-1,2,3,4-tetrahydro-isoquinoline is an endogenous metabolite present in Cerebrospinal_Fluid that can be used for the research of Parkinson's Disease[1][2].

Suppliers16 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
江苏弘和药物研发有限公司5108538618 · [email protected]
上海纳谦化学科技有限公司13598610367 0373-7129549 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070

Additional notes

DefinitionChEBI: (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline is a benzyltetrahydroisoquinoline. It is a conjugate base of a 1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium.

Related reactions

2 records
New reaction record

Compound notes

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