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

• ChemBase ID: 255506
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c12n(c(cc2)C#N)CCN(C(=O)OC(C)(C)C)C1C
• Canonical SMILES: CC1N(CCn2c1ccc2C#N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19N3O2/c1-10-12-6-5-11(9-15)17(12)8-7-16(10)13(18)19-14(2,3)4/h5-6,10H,7-8H2,1-4H3
• InChIKey: HWUUOZDDKFLWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-cyano-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-cyano-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• Synonyms: tert-butyl 6-cyano-1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

Database IDs

• MDL Number: MFCD09971608
• PubChem SID: 164311416
• PubChem CID: 42953283

CALCULATED PROPERTIES

• Molar Refractivity: 71.883 cm^3
• Polarizability: 27.624928 Å^3
• Polar Surface Area: 58.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0594964
• LogD (pH = 7.4): 2.0594964
• Log P: 2.0594964

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%