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

• ChemBase ID: 87991
• Molecular Formular: C14H20IN3O2
• Molecular Mass: 389.23197
• Monoisotopic Mass: 389.0600249
• SMILES: N1(C(=O)OC(C)(C)C)CCN(c2ccc(cn2)I)CC1
• Canonical SMILES: Ic1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20IN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: RJHWOWJRQNENIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(5-iodopyrid-2-yl)piperazine-1-carboxylate; tert-Butyl 4-(5-iodopyridin-2-yl)piperazine-1-carboxylate; 1-Boc-4-(5-iodo-2-pyridyl)piperazine; tert-Butyl 4-(5-iodopyrid-2-yl)piperazine-1-carboxylate; 4-(5-Iodopyridin-2-yl)piperazine, N1-BOC protected 97%; 1-Boc-4-(5-碘-2-吡啶基)哌嗪

Database IDs

• CAS Number: 497915-42-1
• MDL Number: MFCD07781193
• PubChem SID: 162075031
• PubChem CID: 7164639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0739696
• LogD (pH = 7.4): 3.1334662
• Log P: 3.134284
• Molar Refractivity: 87.7562 cm^3
• Polarizability: 33.507233 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C

Safety Information

• Storage Warning: Light Sensitive; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%