tert-butyl N-{1-[furan-2-yl(2-hydroxyphenyl)methyl]piperidin-4-yl}carbamate

• ChemBase ID: 142427
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)C(c1ccccc1O)c1ccco1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)C(c1ccccc1O)c1ccco1
• InChI: InChI=1S/C21H28N2O4/c1-21(2,3)27-20(25)22-15-10-12-23(13-11-15)19(18-9-6-14-26-18)16-7-4-5-8-17(16)24/h4-9,14-15,19,24H,10-13H2,1-3H3,(H,22,25)
• InChIKey: OHZFWZIFIYATEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[furan-2-yl(2-hydroxyphenyl)methyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[furan-2-yl(2-hydroxyphenyl)methyl]piperidin-4-yl}carbamate
• Synonyms: tert-Butyl-1-[furan-2-yl(2-hydroxyphenyl)methyl]piperidin-4-yl-carbamate; 4-(Boc-amino)-1-[furan-2-yl(2-hydroxyphenyl)methyl]piperidine; 叔丁基-1-[呋喃-2-基(2-羟基苯基)甲基]哌啶-4-基氨基甲酸酯; 4-(Boc-氨基)-1-[呋喃-2-基(2-羟基苯基)甲基]哌啶

Database IDs

• CAS Number: 870703-79-0
• MDL Number: MFCD07369764
• PubChem SID: 24883949; 162236657
• PubChem CID: 16217932

CALCULATED PROPERTIES

• Acid pKa: 8.0232315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34503675
• LogD (pH = 7.4): 2.053806
• Log P: 2.4767087
• Molar Refractivity: 103.5101 cm^3
• Polarizability: 40.34334 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-114 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H28N2O4

DETAILS

Sigma Aldrich - 653373

Packaging
1, 5 g in glass bottle