tert-butyl 4-(6-chloropyridin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 51864
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: C(=O)(N1CCN(c2cnc(cc2)Cl)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(nc1)Cl)OC(C)(C)C
• InChI: InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3
• InChIKey: PTPWQCOLPGLIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-chloropyridin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-chloropyridin-3-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(6-chloropyridin-3-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 633283-53-1
• MDL Number: MFCD12923074
• PubChem SID: 162056627
• PubChem CID: 51072030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.435076
• LogD (pH = 7.4): 2.4351034
• Log P: 2.435104
• Molar Refractivity: 79.9463 cm^3
• Polarizability: 30.273687 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%