CAS 26829-43-6 6-methoxyisoquinolin-1(2H)-one (HCID 21889854)

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Basic information

CAS: 26829-43-6
Standard SMILES: COc1ccc2c(=O)[nH]ccc2c1
InChIKey: DDLJWWYULDUBGA-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: 6-methoxyisoquinolin-1(2H)-one
IUPAC: 6-methoxy-2H-isoquinolin-1-one
English name: 6-METHOXYISOQUINOLIN-1-OL
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

6-methoxyisoquinolin-1(2H)-one26829-43-66-methoxyisoquinolin-1-ol6-methoxy-2H-isoquinolin-1-oneMFCD124058701(2H)-Isoquinolinone, 6-methoxy-6-methoxyisoquinolone6-methoxy-1,2-dihydroisoquinolin-1-one6-Methoxyisoquinoline-1-olSCHEMBL3749976-Methoxy-isoquinolin-1-olAMY9312

Show more names

1046176-Methoxyisoquinolin-1(2H)6-methoxyisoquinoline-1(2H)-one

6-Methoxyisoquin-1(2H)-oneDTXSID706195SCHEMBL25401276-Methoxy-1(2H)-isoquinolinoneDTXSID70619527DDLJWWYULDUBGA-UHFFFAOYSA-NCL1037AKOS015919105

Database identifiers

CAS: 26829-43-6
PubChem CID: 21889854
DTXSID: DTXSID70619527

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 180 °C · 180 °C
Boiling point: 438.5 · 438.5±45.0 °C(Predicted)
Density: 1.199 · 1.199±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 12.79 · 12.79±0.20(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
InChIKey: DDLJWWYULDUBGA-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(OC)C=C2)C=CN1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338