tert-butyl N-(1-benzylpiperidin-4-yl)carbamate

• ChemBase ID: 145897
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-15-9-11-19(12-10-15)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,18,20)
• InChIKey: WFKLUNLIZMWKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-benzylpiperidin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-benzylpiperidin-4-yl)carbamate
• Synonyms: 1-Benzyl-4-(N-Boc-amino) piperidine; 1-BENZYL-4-(N-BOC-AMINO)PIPERIDINE; 1-苄基-4-(N-Boc-氨基)哌啶

Database IDs

• CAS Number: 73889-19-7
• MDL Number: MFCD03093979
• PubChem SID: 162240097; 24878504
• PubChem CID: 4438618

CALCULATED PROPERTIES

• Acid pKa: 15.262429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25950983
• LogD (pH = 7.4): 1.4913043
• Log P: 2.6179178
• Molar Refractivity: 84.8555 cm^3
• Polarizability: 33.282623 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C17H26N2O2

DETAILS

Sigma Aldrich - 540943

Packaging
25 g in glass bottle