tert-butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 61924
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: C(=O)(N1CCN(c2nc(Cl)ccc2)CC1)OC(C)(C)C
• Canonical SMILES: Clc1cccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3
• InChIKey: RXJYXRDBYZANLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD18447576
• PubChem SID: 162027663
• PubChem CID: 20624363

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0291378
• LogD (pH = 7.4): 3.029556
• Log P: 3.0295613
• Molar Refractivity: 80.2598 cm^3
• Polarizability: 30.285902 Å^3
• Polar Surface Area: 45.67 Å^2

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%