tert-butyl 4-[6-(ethoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 61927
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(N1CCN(c2nc(C(=O)OCC)ccc2)CC1)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1cccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O4/c1-5-23-15(21)13-7-6-8-14(18-13)19-9-11-20(12-10-19)16(22)24-17(2,3)4/h6-8H,5,9-12H2,1-4H3
• InChIKey: AZNAPGCOZCKSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[6-(ethoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[6-(ethoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[6-(ethoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate; tert-Butyl 4-[6-(ethoxycarbonyl)pyridin-2-yl]-piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD20921603
• PubChem SID: 162027666
• PubChem CID: 66545194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7472327
• LogD (pH = 7.4): 2.751421
• Log P: 2.7514746
• Molar Refractivity: 90.7956 cm^3
• Polarizability: 34.629063 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%