1,2,3,4-Tetrahydroisoquinoline
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Basic information
- CAS
14099-81-1- Standard SMILES
c1ccc2c(c1)CCNC2- InChIKey
UWYZHKAOTLEWKK-UHFFFAOYSA-N- Molecular formula
- C9H11N
- Average molar mass
- 133.19 g/mol
- Monoisotopic mass
- 133.08914935
Overview
1,2,3,4-tetrahydroisoquinoline is a member of isoquinolines.
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydroisoquinoline
- IUPAC
- 1,2,3,4-tetrahydroisoquinoline
- English name
- 1,2,3,4-Tetrahydroisoquinoline hydrochloride
- Molecular formula
- C9H12ClN
- Molecular weight
- 169.65
Names & synonyms
1,2,3,4-Tetrahydroisoquinoline91-21-4Tetrahydroisoquinoline1,2,3,4-Tetrahydro-isoquinolineISOQUINOLINE, 1,2,3,4-TETRAHYDRO-3,4-dihydro-1H-isoquinoline1,2,3,4-Tetrahydro-2-azanaphthaleneDTXSID602611556W89FBX3ENSC-15312DTXCID106115RefChem:71317
Show more names
Compound Fr16648TIMTEC-BB SBB0038601,2,3,4-Tetrahydroisoquinoline HCl3,5-dimethyl-2-(1-pyrrolyl)pyrazine1,2,3,4-tetrahydro-isoquinolinhydrochloride1,2,3,4-Tetrahydroisoquinoline hydrochlorideIsoquinoline, 1,2,3,4-tetrahydro-, hydrochloride1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE 98+%1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE ISO 9001：2015 REACH
202-050-0MFCD000068961,2,3,4-Tetrahydro isoquinoline1,2,3,4-Tetrahydro-2-isoquinolineCHEMBL14346tetrahydro-isoquinoline1,2,3,4-Tetrahydro-2-azanaphthalene; 1,2,3,4-Tetrahydro-2-isoquinoline; 1,2,3,4-Tetrahydroisoquinoline; 3,4-Dihydro-1H-isoquinoline; NSC 15312;2CK
Database identifiers
- CAS
14099-81-1、91-21-4- PubChem CID
- 7046
- DTXSID
DTXSID6026115- ChEMBL
CHEMBL14346- ChEBI
CHEBI:125498- UNII
- 56W89FBX3E
- EC Number
- 202-050-0
- Nikkaji
- J4.337K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Quinolines
SpringerMaterials PropertiesChemical shift
Melting Point< -15 °C
Physical Description
Clear brown liquid with an unpleasant odor; [Acros Organics MSDS]
Liquid
Physicochemical properties
- Melting point
- 198 · 198-202 °C
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- almost transparency
- CAS DataBase Reference
- 14099 · 14099-81-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (69.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 21-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10824
Hazards Summary
Causes other degenerative changes to brain and coverings and effects on peptidases in acute intraperitoneal studies of rats; [RTECS] Causes burns; Toxic by ingestion; Harmful by inhalation; Highly toxic by skin absorption; May cause brain damage; [ECHA REACH Registrations] An irritant; [Acros Organics MSDS] See 5,6,7,8-Tetrahydroquinoline.
Hazard Classes and CategoriesAcute Tox. 3 (69.5%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- rtecs
- NX5075000
- hs_code
- 29334990
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate; [ECHA REACH Registrations]
General Manufacturing InformationIsoquinoline, 1,2,3,4-tetrahydro-: ACTIVE
Additional notes
DefinitionChEBI: 1,2,3,4-Tetrahydroisoquinoline hydrochloride is a member of isoquinolines.
Related reactions
563 records
Compound notes
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