tert-butyl 4-(chloromethyl)piperidine-1-carboxylate

• ChemBase ID: 42848
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: C(=O)(N1CCC(CC1)CCl)OC(C)(C)C
• Canonical SMILES: ClCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
• InChIKey: CTSABEXZMPJSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(chloromethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(chloromethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(chloromethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(chloromethyl)piperidine; 4-(Chloromethyl)piperidine, N-BOC protected; tert-Butyl 4-(chloromethyl)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• MDL Number: MFCD08689676
• PubChem SID: 162047611
• PubChem CID: 18526116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2235668
• LogD (pH = 7.4): 2.2235668
• Log P: 2.2235668
• Molar Refractivity: 61.2818 cm^3
• Polarizability: 24.016022 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%