CAS 30798-64-2 1,2,3,4-Tetrahydroisoquinolin-7-ol (HCID 419268)

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Basic information

CAS: 30798-64-2
Standard SMILES: Oc1ccc2c(c1)CNCC2
InChIKey: RADQTHXRZJGDQI-UHFFFAOYSA-N
Molecular formula: C9H11NO
Average molar mass: 149.19 g/mol
Monoisotopic mass: 149.08406397

Names & identifiers

Preferred name: 1,2,3,4-Tetrahydroisoquinolin-7-ol
IUPAC: 1,2,3,4-tetrahydroisoquinolin-7-ol
English name: 1,2,3,4-Tetrahydro-isoquinolin-7-ol
Molecular formula: C9H11NO
Molecular weight: 149.19

Names & synonyms

1,2,3,4-tetrahydroisoquinolin-7-ol30798-64-2DTXSID40329303RefChem:410564DTXCID80280404813-057-97-Hydroxy-1,2,3,4-tetrahydroisoquinoline1,2,3,4-Tetrahydro-isoquinolin-7-olMFCD082348127-Isoquinolinol, 1,2,3,4-tetrahydro-CHEMBL277301,2,3,4-Tetrahydro-7-isoquinolinol

Show more names

H901013,4-Tetraihydro-isoquinolin-7-ol1,2,3,4-tetrahydro-iosquinoline-7-ol1,2,3,4-tetrahydro-7-isoquinolinol(SALTDATA: 1.05HCl)

7-HydroxytetrahydroisochinolinSCHEMBL354222SCHEMBL354223SCHEMBL470826SCHEMBL9756716SCHEMBL9756717FBA79864BDBM50024826

Database identifiers

CAS: 30798-64-2
PubChem CID: 419268
DTXSID: DTXSID40329303
ChEMBL: CHEMBL27730
EC Number: 813-057-9
Nikkaji: J912.093I

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 313.5 · 313.5±42.0 °C(Predicted)
Density: 1.141 · 1.141
storage temp.: 2 · 2-8°C
pka: 10.25 · 10.25±0.20(Predicted)
form: crystalline powder
color: light brown
InChI: InChI=1S/C9H11NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10-11H,3-4,6H2
InChIKey: RADQTHXRZJGDQI-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC(O)=C2)CCN1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933499090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesUsing a 1,2,3,4-tetrahydro-isoquinolin-7-ol core, researchers synthesized libraries of sulfamates and corresponding phenols by parallel solid-phase chemistry[1].