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

• ChemBase ID: 41218
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(=O)(N1CC(CO)CCC1)OC(C)(C)C
• Canonical SMILES: OCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3
• InChIKey: OJCLHERKFHHUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-(Hydroxymethyl)piperidine-1-carboxylate; tert-Butyl 3-(hydroxymethyl)tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 3-(hydroxymethyl)piperidine-1-carboxylate; 3-(Hydroxymethyl)piperidine, N-BOC protected; 3-(Hydroxymethyl)-N-(tert-butoxycarbonyl)piperidine; N-Boc-3-(hydroxymethyl)piperidine; N-Boc-piperidine-3-methanol; 1,1-Dimethylethyl 3-(hydroxymethyl)-1-piperidinecarboxylate; 1-Boc-3-piperidinemethanol; (±)-1-Boc-3-(hydroxymethyl)piperidine; N-Boc-3-(羟甲基)哌啶; 1-Boc-3-羟甲基哌啶; (+/-)-1-Boc-3-(羟基甲基)哌啶

Database IDs

• CAS Number: 116574-71-1
• MDL Number: MFCD03094733
• PubChem SID: 162045981; 24885630
• PubChem CID: 2763851

CALCULATED PROPERTIES

• Acid pKa: 15.43051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91053164
• LogD (pH = 7.4): 0.91053164
• Log P: 0.91053164
• Molar Refractivity: 58.132 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C; 77 - 79 °C; 77-79°C; 77-81 °C; 77-81°C; 77-81°C
• Partition Coefficient: 1.361
• Hydrophobicity(logP): 1.4

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: > 95%; >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H21NO3

DETAILS

Sigma Aldrich - 681318

Packaging
1, 10 g in glass bottle
Application
Reactant for synthesis of:
• Pim-1 inhibitors1
• Vasopressin1b receptor antagonists2
• CXCR4 antagonists as anti-HIV agents3
• Amide CCR5 antagonist4
• PSSRI-based inhibitors of S. aureus multidrug efflux pumps5
• Human GnRH receptor antagonists6