tert-butyl 6-formyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase ID: 63165
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C1CN(C(=O)OC(C)(C)C)Cc2n1c(C=O)cc2
• Canonical SMILES: O=Cc1ccc2n1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16/h4-5,9H,6-8H2,1-3H3
• InChIKey: LDGNAVIMUAPFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-formyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-formyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• Synonyms: tert-Butyl 6-formyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

Database IDs

• CAS Number: 1174068-79-1
• MDL Number: MFCD13195336
• PubChem SID: 162028904
• PubChem CID: 57786812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4993275
• LogD (pH = 7.4): 1.4993275
• Log P: 1.4993275
• Molar Refractivity: 68.3266 cm^3
• Polarizability: 25.86361 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%