tert-butyl 4-chloropiperidine-1-carboxylate

• ChemBase ID: 63627
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: C(=O)(N1CCC(CC1)Cl)OC(C)(C)C
• Canonical SMILES: ClC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18ClNO2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7H2,1-3H3
• InChIKey: NZZWXABIGMMKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-chloropiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-chloropiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-chloropiperidine-1-carboxylate; N-BOC-4-CHLORO-PIPERIDINE

Database IDs

• CAS Number: 154874-94-9
• MDL Number: MFCD04115040
• PubChem SID: 162029366
• PubChem CID: 11138624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.762966
• LogD (pH = 7.4): 1.762966
• Log P: 1.762966
• Molar Refractivity: 56.4638 cm^3
• Polarizability: 22.186407 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%