tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 69091
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: N1(C[C@H](CCC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: UIJXHKXIOCDSEB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate
• Synonyms: (3S)-3-Hydroxy-1-piperidinecarboxylic Acid 1,1-dimethylethyl Ester; (S)-3-Hydroxypiperidine-1-carboxylic Acid tert-Butyl Ester; (S)-N-Boc-3-hydroxypiperidine; 1,1-Dimethylethyl (3S)-3-Hydroxy-1-piperidinecarboxylate; 1-Boc-(3S)-3-hydroxypiperidine; tert-Butyl (S)-3-Hydroxypiperidine-1-carboxylate; tert-Butyl (3S)-3-hydroxypiperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-hydroxypiperidine; (3S)-3-Hydroxypiperidine, N-BOC protected; (S)-1-Boc-3-Hydroxypiperidine; (S)-tert-Butyl 3-hydroxypiperidine-1-carboxylate; (S)-1-Boc-3-hydroxypiperidine; (S)-1-Boc-3-羟基哌啶; (S)-1-Boc-3-羟基哌啶; (S)-1-叔丁氧羰基-3-羟基哌啶

Database IDs

• CAS Number: 143900-44-1
• MDL Number: MFCD04115307
• PubChem SID: 162034820
• PubChem CID: 1514399

CALCULATED PROPERTIES

• Acid pKa: 14.863168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86577713
• LogD (pH = 7.4): 0.8657771
• Log P: 0.86577713
• Molar Refractivity: 53.192 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-40 °C; 34-40°C; 46-50°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Optical Rotation: [α]22/D +10.0°, c = 1 in chloroform; +23 (c=5 in methanol)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H19NO3

DETAILS

Sigma Aldrich - 687367

Packaging
1 g in glass bottle

Toronto Research Chemicals - B656650

A piperidine derivative with an amine protecting group used in the preparation of biologically active compounds such as antagonists of the human P2X7 receptor and selective irreversible inhibitors for bruton's tyrosine kinase.