Tetrahydro-6-(phenylmethyl)-1H-pyrrolo(3,4-b)pyridine-5,7(2H,6H)-dione

HCID 9899604

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Basic information

CAS: 128740-13-6
Standard SMILES: O=C1C2CCCNC2C(=O)N1Cc1ccccc1
InChIKey: RRBLNPCNHNHAFW-UHFFFAOYSA-N
Molecular formula: C14H16N2O2
Average molar mass: 244.29 g/mol
Monoisotopic mass: 244.12117775

Names & identifiers

Preferred name: Tetrahydro-6-(phenylmethyl)-1H-pyrrolo(3,4-b)pyridine-5,7(2H,6H)-dione
IUPAC: 6-benzyl-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione
English name: 6-BENZYL-5,7-DIOXO-OCTAHYDROPYRROLO[3,4-B] PYRIDINE
Molecular formula: C14H16N2O2
Molecular weight: 244.29

Names & synonyms

128740-13-6Tetrahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dioneTetrahydro-6-(phenylmethyl)-1H-pyrrolo(3,4-b)pyridine-5,7(2H,6H)-dioneRefChem:10996896-Benzyltetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7(6H,7aH)-dione6-BENZYL-5,7-DIOXO-OCTAHYDROPYRROLO[3,4-B] PYRIDINE6-Benzyl-5,7-dioxooctahydropyrrolo[3,4-b]pyridine6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione6-benzyl-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione1H-Pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione, tetrahydro-6-(phenylmethyl)-MFCD06795495Moxifloxacin Impurity 63

Show more names

6-Benzylhexahydro-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione6-Benzyl-5,7-dioxo-octahydropyppo[3,4-B]Pyridine6-BENZYL-5,7-DIOXO-OCLAHYDROPYRROLO[3,4-B] PYRIDINE1H-pyrrolo[3,4-b]-5,7(2H,6H)-dione, tetrahydro-6-(phenylmethyl)Tetrahydro-6-(benzyl)-1H-pyrrolo[3,4-b]pyridin-5,7(2H,6H)-dione6-BENZYL-5,7-DIOXO-OCTAHYDROPYRROLO[3,4-B] PYRIDINE ISO 9001：2015 REACH

6-benzyltetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dioneMoxifloxacin Impurity 31SCHEMBL1721914CHEMBL5027883DTXSID70432551RRBLNPCNHNHAFW-UHFFFAOYSA-N6-BENZYL-5,7-DIOXO-OCTAHYDROPYRROLO[3,4-B]PYRIDINESBB099872

Database identifiers

CAS: 128740-13-6
PubChem CID: 9899604
DTXSID: DTXSID70432551
ChEMBL: CHEMBL5027883
EC Number: 603-298-6

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 350

Physicochemical properties

Melting point: 67 · 67-70°C
Boiling point: 468.5 · 468.5±45.0 °C(Predicted)
Density: 1.227 · 1.227
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 7.6 · 7.60±0.20(Predicted)
form: Solid
color: Light Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 261 · P261-P280-P302+P352-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P261-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesTetrahydro-6-(phenylmethyl)-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione is an intermediate in the synthesis of Moxifloxacin (M745000) related compounds.