6,7-Dimethoxyisoquinoline-1,3(2H,4H)-dione
Basic information
- CAS
63177-14-0- Standard SMILES
COc1cc2c(cc1OC)C(=O)NC(=O)C2- InChIKey
JTVAUSVXSGDYTN-UHFFFAOYSA-N- Molecular formula
- C11H11NO4
- Average molar mass
- 221.21 g/mol
- Monoisotopic mass
- 221.06880783
Names & identifiers
- Preferred name
- 6,7-Dimethoxyisoquinoline-1,3(2H,4H)-dione
- IUPAC
- 6,7-dimethoxy-4H-isoquinoline-1,3-dione
- English name
- 1,3(2H,4H)-Isoquinolinedione, 6,7-dimethoxy-
- Molecular formula
- C11H11NO4
- Molecular weight
- 221.21
Names & synonyms
63177-14-06,7-Dimethoxyisoquinoline-1,3(2H,4H)-dione1,3(2H,4H)-Isoquinolinedione, 6,7-dimethoxy-6,7-dimethoxy-4H-isoquinoline-1,3-dioneSCHEMBL3560449DTXSID70578105JTVAUSVXSGDYTN-UHFFFAOYSA-NWS-01447DB-1403256,7-Dimethoxy-1,3(2h,4h)-isoquinolinedioneE877856,7-dimethoxyisoquinoline-1,3-diol
Database identifiers
- CAS
63177-14-0- PubChem CID
- 15765697
- DTXSID
DTXSID70578105
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 245 °C · 245 °C
- Boiling point
- 459.9 · 459.9±45.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- pka
- 9.7 · 9.70±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
3 records
Compound notes
Loading…