tert-butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 92534
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(CCN(c2ncc(cc2)C=O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc(nc1)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)13-5-4-12(11-19)10-16-13/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: NETKWTAEPIGRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(5-formylpyrid-2-yl)piperazine-1-carboxylate; tert-Butyl 4-(5-formylpyridin-2-yl)piperazine-1-carboxylate; 4-(5-Formylpyridin-2-yl)piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 479226-10-3
• MDL Number: MFCD08271923
• PubChem SID: 162079232
• PubChem CID: 18525767

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7695066
• LogD (pH = 7.4): 1.9155914
• Log P: 1.9178418
• Molar Refractivity: 80.9777 cm^3
• Polarizability: 30.240467 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-128°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%