4,4-Dimethyl-1,3(2H,4H)-isoquinolinedione

HCID 338030

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Basic information

CAS: 5488-36-8
Standard SMILES: CC1(C)C(=O)NC(=O)c2ccccc21
InChIKey: VSRVOIDBBCKMTM-UHFFFAOYSA-N
Molecular formula: C11H11NO2
Average molar mass: 189.21 g/mol
Monoisotopic mass: 189.07897859

Names & identifiers

Preferred name: 4,4-Dimethyl-1,3(2H,4H)-isoquinolinedione
IUPAC: 4,4-dimethylisoquinoline-1,3-dione
English name: 4,4-dimethylisoquinoline-1,3(2H,4H)-dione(WXC08802)
Molecular formula: C11H11NO2
Molecular weight: 189.21

Names & synonyms

5488-36-84,4-Dimethyl-1,3(2H,4H)-isoquinolinedione4,4-dimethylisoquinoline-1,3-dioneAZF5LQ3WQT1,3(2H,4H)-Isoquinolinedione, 4,4-dimethyl-UNII-AZF5LQ3WQTNSC 358677NSC-3586774,4-dimethylhomophthalimideDTXSID70203369RefChem:96350DTXCID20125860

Show more names

4,4-dimethylisoquinoline-1,3(2H,4H)-dione(WXC08802)

4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione4,4-Dimethylisoquinoline-1,3(2H,4H)-dioneMFCD00666096NSC3586774,4-dimethyl-4H-isoquinoline-1,3-dioneSCHEMBL2627036FAA48836AKOS016356009

Database identifiers

CAS: 5488-36-8
PubChem CID: 338030
DTXSID: DTXSID70203369
UNII: AZF5LQ3WQT
EC Number: 148-085-4
Nikkaji: J356.199B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 105 · 105-109 °C
Boiling point: 357.8 · 357.8±35.0 °C(Predicted)
Density: 1.155 · 1.155±0.06 g/cm3(Predicted)
storage temp.: Refrigerator, under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 10.32 · 10.32±0.40(Predicted)
color: White to Off-White
FDA UNII: 5 LQ3WQT · AZF5LQ3WQT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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.