3D Mol Similar

QUINOLINIMIDE

: Iupac Name：pyrrolo[3,4-b]pyridine-5,7-dione; CAS No.: 4664-00-0; Molecular Weight：148.121; Modify Date.: 2022-11-29 13:03; Introduction:
Light yellow solid
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1. Names and Identifiers

: 1.1 Name; QUINOLINIMIDE; 1.2 Synonyms; 1H-Pyrrolo[3,4-c]pyridine-1,3(2H)-dione 2,3-Pyridinecarboximide 2,3-Pyridinedicarbimide 2,3-Pyridinedicarboximide 3,4-Pyridinedicarboximide 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione 6H-Pyrrolo[3,4-b]pyridine-5,7-dione NSC 405554 Pyridine-2,3-dicarbimide pyridine-2,3-dicarboximide Pyrrolo[3,4-b]pyridine-5,7-dione Pyrrolo[3,4-c]pyridine-1,3-dione QUINOLINICACIDAMIDE; View all

1.3 CAS No.: 4664-00-0

1.4 CID: 72829

1.5 EINECS(EC#): 225-107-1

1.6 Molecular Formula: C7H4N2O2 (isomer)

1.7 Inchi: InChI=1S/C7H4N2O2/c10-6-4-2-1-3-8-5(4)7(11)9-6/h1-3H,(H,9,10,11)

1.8 InChIkey: ZRKGTINFVOLLNT-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C(=O)NC2=O)N=C1

1.10 Isomers Smiles: C1=CC2=C(C(=O)NC2=O)N=C1

2. Properties

2.1 Density: 1.469

2.1 Melting point: 233-234oC

2.1 Boiling point: 268.69°C (rough estimate)

2.1 Refractive index: 1.622

2.1 Precise Quality: 148.02700

2.1 PSA: 59.06000

2.1 logP: 0.29400

2.1 Appearance: Light yellow solid

2.2 Storage: Refrigerator

2.3 Chemical Properties: Light yellow solid QUINOLINIMIDE Preparation Products And Raw materials Raw materials

2.4 pKa: 8.08±0.20(Predicted)

2.5 StorageTemp: Refrigerator

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-37/39

3.1 Safety: An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NO_x.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route

4664-00-0Total: 7 Synthesis Route

89-00-9 298 Suppliers

4664-00-0 32 Suppliers

Literatures:
Blanco, Maria M.; Levin, Gustavo J.; Schapira, Celia B.; Perillo, Isabel A. Heterocycles, 2002 , vol. 57, # 10 p. 1881 - 1890
Yield: ~74%

699-98-9 99 Suppliers

4664-00-0 32 Suppliers

Literatures:
Chiurato, Matteo; Boulahjar, Rajaa; Routier, Sylvain; Troin, Yves; Guillaumet, Gerald Tetrahedron, 2010 , vol. 66, # 25 p. 4647 - 4653
Yield: ~98%

4663-94-9 7 Suppliers

4664-00-0 32 Suppliers

Literatures:
Linstead et al. Journal of the Chemical Society, 1937 , p. 911,917
Yield: null

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6. Precursor and Product

precursor:

73112-09-1

57-13-6

60-35-5

4663-94-9

89-00-9

699-98-9

product :

40107-93-5

1395044-59-3

18184-75-3

4663-94-9

107468-56-4

36052-27-4

5657-51-2

1462-86-8

23590-00-3

6789-51-1

7. Other Information

7.0 Mesh Entry Terms: 2,3-PyDCA

8. Computational chemical data

Molecular Weight: 148.121g/mol
Molecular Formula: C₇H₄N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 0
Exact Mass: 148.027277375
Monoisotopic Mass: 148.027277375
Complexity: 215
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 59.1
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAADAjBngQ8gJLIEACoAzV3VACCgCA3AiAI2CG4ZNgIYPrA1bGUIYhghCDIyccdCQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==