CAS 127285-54-5 6,7-Dimethoxy-4-hydroxyquinoline (HCID 459611)

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Basic information

CAS: 127285-54-5
Standard SMILES: COc1cc2[nH]ccc(=O)c2cc1OC
InChIKey: QOGPNCUTXVZQSL-UHFFFAOYSA-N
Molecular formula: C11H11NO3
Average molar mass: 205.21 g/mol
Monoisotopic mass: 205.07389321

Names & identifiers

Preferred name: 6,7-Dimethoxy-4-hydroxyquinoline
IUPAC: 6,7-dimethoxy-1H-quinolin-4-one
English name: 4-Hydroxy-6,7-dimethoxyqunioline
Molecular formula: C11H11NO3
Molecular weight: 205.21

Names & synonyms

13425-93-9127285-54-54-HYDROXY-6,7-DIMETHOXYQUINOLINE6,7-Dimethoxy-4-hydroxyquinoline4(1H)-Quinolinone, 6,7-dimethoxy-4-Quinolinol, 6,7-dimethoxy-6,7-dimethoxy-4(1H)-quinolinoneBD9X7ZL9D7RefChem:1038566,7-dimethoxyquinolin-4-ol6,7-dimethoxyquinolin-4(1H)-one6,7-Dimethoxy-1H-quinolin-4-one

Show more names

Lactic Acid Impurity 226,7-DIMETHOXYQUINOLINE-4-OL4-Quinolinol,6,7-diMethoxy-Cabozantinib Hydroxy Analog4-hydroxy-(6,7-dimethoxyqunioine

4-Hydroxy-6,7-dimethoxyqunioline6,7-Dimethoxy-4-quinolinolMFCD073680266,7-dimethoxy-1,4-dihydroquinolin-4-oneKUC100214MFCD090319376,7-Dimethoxy-1,4-dihydro-4-quinolinone6,7-Dimethoxy-quinolin-4-ol

Database identifiers

CAS: 127285-54-5、13425-93-9
PubChem CID: 459611
DTXSID: DTXSID40928537
ChEMBL: CHEMBL163784
UNII: BD9X7ZL9D7
EC Number: 811-007-0、886-861-0
Nikkaji: J3.546.154J、J744.655A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 277

Physicochemical properties

Melting point: 227 to · 227.0 to 231.0 °C
Boiling point: 370.9 · 370.9±37.0 °C(Predicted)
Density: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly, Sonicated)
form: powder to crystal
pka: 4.26 · 4.26±0.40(Predicted)
color: Light orange to Yellow to Green
InChI: InChI=1S/C11H11NO3/c1-14-10-5-7-8(6-11(10)15-2)12-4-3-9(7)13/h3-6H,1-2H3,(H,12,13)
InChIKey: QOGPNCUTXVZQSL-UHFFFAOYSA-N
SMILES: N1C2C(=CC(OC)=C(OC)C=2)C(O)=CC=1
CAS DataBase Reference: 13425 · 13425-93-9(CAS DataBase Reference)
FDA UNII: 9 X7ZL9D7 · BD9X7ZL9D7
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (20%)

Acute Tox. 4 (100%)

Safety data

hs_code: 2933.49.7000
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses4-Hydroxy-6,7-dimethoxyqunioline, also called 6,7-Dimethoxy-4-quinolinol was used in the study of synthesis of ring-substituted 4-aminoquinolines and evaluation fo their antimalarial activities.