tert-butyl 4-(4-formylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 101325
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C(=O)(N1CCN(c2nccc(c2)C=O)CC1)OC(C)(C)C
• Canonical SMILES: O=Cc1ccnc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-10-12(11-19)4-5-16-13/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: HYYDJLGOSKKGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-formylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-formylpyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-formylpyrid-2-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 946409-13-8
• MDL Number: MFCD09966145
• PubChem SID: 162087595
• PubChem CID: 28765099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8803537
• LogD (pH = 7.4): 1.9173477
• Log P: 1.9178418
• Molar Refractivity: 80.9777 cm^3
• Polarizability: 30.241323 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%