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

• ChemBase ID: 89089
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: O=C(N1CCC[C@H](C1)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-/m1/s1
• InChIKey: UIJXHKXIOCDSEB-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-Butyl (3R)-3-hydroxypiperidine-1-carboxylate; (3R)-1-(tert-Butoxycarbonyl)-3-hydroxypiperidine; (3R)-3-Hydroxypiperidine, N-BOC protected; (R)-1-Boc-3-Hydroxypiperidine; (R)-3-Hydroxy-piperidine-1-carboxylic acid tert-butyl ester; 1-Boc-3-Hydroxypiperidine; (R)-tert-Butyl 3-hydroxypiperidine-1-carboxylate; (R)-1-Boc-3-hydroxypiperidine; (R)-1-叔丁氧羰基-3-羟基哌啶; (R)-1-Boc-3-羟基哌啶

Database IDs

• CAS Number: 85275-45-2; 143900-43-0
• MDL Number: MFCD04115306; MFCD02093938
• PubChem SID: 162075975
• PubChem CID: 1514398

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: 43-50 °C; 43-50°C; 46-50°C
• Flash Point: 104 °C; 104°C; 104°C(219°F); 219.2 °F
• Optical Rotation: [α]/D -22±3°, c = 5 in methanol; -23 (c=5 in methanol)

Safety Information

• Storage Warning: Toxic/Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 687278

Packaging
1 g in glass bottle