CAS 22990-19-8 1,2,3,4-Tetrahydro-1-phenylisoquinoline (HCID 100137)

Overview

structure in first source

Names & identifiers

Preferred name: 1,2,3,4-Tetrahydro-1-phenylisoquinoline
IUPAC: 1-phenyl-1,2,3,4-tetrahydroisoquinoline
English name: 1-Phenyl-1,2,3,4-tetrahydro-isoquinoline
Molecular formula: C15H15N
Molecular weight: 209.29

Names & synonyms

22990-19-81,2,3,4-Tetrahydro-1-phenylisoquinolinePhenyl-TIQRefChem:4354761-Phenyl-1,2,3,4-tetrahydroisoquinoline1-Phenyl-1,2,3,4-tetrahydro-isoquinolineIsoquinoline, 1,2,3,4-tetrahydro-1-phenyl-MFCD02179241Solifenacin Impurity CNSC338399CHEMBL21465SCHEMBL327233

Show more names

Solifenacin Impurity 17rac Solifenacin EP Impurity A1-Phenyl-1,2,3,4-TetrahydroisoSolifenacin Related Compound 30Solifenacin Succinate interMediate E1-Phenyl-1,2,3,4-tetrhydroisoquinoline1-phenyl-1,2,3,4-tetrahydroisochinoline

rac 1-Phenyl-1,2,3,4-tetrahydroisoquinolineCS-B0307NSC-338399SB35629PD119414SY030993racemic 1-phenyl-1,2,3,4-tetrahydro-isoquinoline1-phenyl-1,2,3,4-tetrahydro-isoquinoline, AldrichCPR

Database identifiers

CAS: 22990-19-8
PubChem CID: 100137
ChEMBL: CHEMBL21465
EC Number: 675-478-2
Nikkaji: J641.380C

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 98 to · 98.0 to 102.0 °C
Boiling point: 338.4 · 338.4±11.0 °C(Predicted)
Density: 1.065 · 1.065±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 8.91 · 8.91±0.40(Predicted)
color: Off-White
λmax: 265 nm · 265nm(EtOH)(lit.)
InChI: InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2
InChIKey: PRTRSEDVLBBFJZ-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)C2=C(C=CC=C2)CCN1
CAS DataBase Reference: 22990 · 22990-19-8(CAS DataBase Reference)
UNSPSC Code: 12352210 · 12352210
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301+H331-H314-H334-H227
Precautionary statements: 501 · P501-P261-P270-P210-P271-P264-P280-P284-P370+P378-P342+P311-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HS Code: 2933.49 · 2933.49.7000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: WGK 3
hs_code: 2933.49.7000
risk_code: 22
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H301+H331-H314-H334-H227
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P501-P261-P270-P210-P271-P264-P280-P284-P370+P378-P342+P311-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405

Chemistry & industry

Applications · 1 item

Uses1-Phenyl-1,2,3,4-tetrahydroisoquinoline is a Solifenacin (S676700) intermediate. 1-Phenyl-1,2,3,4-tetrahydroisoquinoline had been detected in parkinsonian human brain. 1-Phenyl-1,2,3,4-tetrahydroisoquinoline maybe a candidate for endogenous MPTP-like neurotoxin since it is a structural analogue of MPTP which produces parkinsonism in humans.