tert-butyl 3-(chloromethyl)piperidine-1-carboxylate

• ChemBase ID: 51776
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: C(=O)(N1CC(CCl)CCC1)OC(C)(C)C
• Canonical SMILES: ClCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8H2,1-3H3
• InChIKey: NLZPZOOLPLVGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(chloromethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(chloromethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(chloromethyl)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 876589-09-2
• MDL Number: MFCD09953348
• PubChem SID: 162056539
• PubChem CID: 49757457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2651236
• LogD (pH = 7.4): 2.2651236
• Log P: 2.2651236
• Molar Refractivity: 61.183 cm^3
• Polarizability: 24.016035 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%