6-Methoxyisoquinoline

HCID 11040978CAS 52986-70-6

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2cnccc2c1
InChIKey: XZNUJESLPUNSNO-UHFFFAOYSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Names & identifiers

Preferred name: 6-Methoxyisoquinoline
IUPAC: 6-methoxyisoquinoline
English name: 6-Methoxyisoquinoline
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

6-methoxyisoquinoline52986-70-6DTXSID60452920RefChem:543715DTXCID00403739836-137-56-methoxy-isoquinoline6-Methoxy IsoquinolineMFCD04114861ISOQUINOLINE, 6-METHOXY-6-isoquinolinyl methyl etherSCHEMBL1204577

Show more names

6-methoxylisoquinoline6-Methoxyisoquinoline 90%6-Methoxy-2-azanaphthalene6-Methoxyisoquinoline, 98% (Custom work)6-Methoxyisoquinoline ISO 9001：2015 REACH

S-3536AKOS005255310AB19119FS-3055AMY18040SCHEMBL577971SCHEMBL8344902SCHEMBL27163536

Database identifiers

CAS: 52986-70-6
PubChem CID: 11040978
DTXSID: DTXSID60452920
EC Number: 836-137-5
Nikkaji: J708.180D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 22.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 149

Experimental & physicochemical properties

LogP2.22

Physicochemical properties

Boiling point: 88 · 88-95C/0.8 Torr
Density: 1.13 · 1.130±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, Dichloromethane
form: Oil
pka: 6.11 · 6.11±0.10(Predicted)
color: Pale Yellow
InChI: InChI=1S/C10H9NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-7H,1H3
InChIKey: XZNUJESLPUNSNO-UHFFFAOYSA-N
SMILES: C1C2=C(C=C(OC)C=C2)C=CN=1
CAS DataBase Reference: 52986 · 52986-70-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant
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, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

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

Chemistry & industry

Applications

Uses6-Methoxy Isoquinoline (cas# 52986-70-6) is a compound useful in organic synthesis.

Preparation methods · 1 item

Preparation6-Methoxyisoquinoline synthesis: Using benzaldehyde as the starting material, m-methoxybenzaldehyde is obtained through nitration, reduction, diazotization, hydrolysis and methylation, and 3-methoxybenzaldehyde is obtained through condensation with nitromethane Shiff base and reduction of aluminum hydride -p-Phenylethylamine. The Pictet-Spengler reaction of 3-methoxyl-p-phenylethylamine and 40% aqueous formaldehyde produces 6-methoxyl-1,2,3,4-tetrahydroisoquinoline, and then obtains the target compound in dehydrogenation 6-Methoxyisoquinoline.