1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 35477
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: NXILIHONWRXHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: (±)-N-Boc-piperidine-3-carboxylic acid; Boc-DL-nipecotic acid; Boc-DL-Nip-OH; 1-Boc-piperidine-3-carboxylic acid; Boc-DL-Nip-OH; N-(tert-Butoxycarbonyl)nipecotic acid; N-Boc-DL-nipecotic acid; 1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid; Piperidine-3-carboxylic acid, N-BOC protected; Boc-(R)-β2-Homopro-OH; (R)-N-Boc-piperidine-3-carboxylic acid; (R)-Boc-nipecotic acid; (R)-Boc-Nip-OH; 1-(tert-Butoxycarbonyl)-3-piperidinecarboxylic acid; 1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid; (±)-N-Boc-哌啶-3-羧酸; Boc-DL-六氢烟碱酸; N-Boc-DL-六氢烟碱酸; (R)-1-Boc-哌啶甲酸; (R)-N-Boc-哌啶-3-羧酸; 1-(叔丁氧基羰基)-3-哌啶甲酸

Database IDs

• CAS Number: 84358-12-3; 163438-09-3
• MDL Number: MFCD00673775
• Beilstein Number: 5539297
• PubChem SID: 24872941; 160998784; 24889266; 24888346
• PubChem CID: 2735647

CALCULATED PROPERTIES

• Acid pKa: 4.4610844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24382265
• LogD (pH = 7.4): -1.5208466
• Log P: 1.3193327
• Molar Refractivity: 57.9164 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162 °C(lit.); 160 - 162°C; 160-162°C
• Partition Coefficient: 1.218
• Hydrophobicity(logP): 2.046

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36; 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: ≥97.0% (HPLC); ≥98.0% (HPLC); 95%; 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C11H19NO4

DETAILS

Sigma Aldrich - 89763

Packaging
1 g in poly tube
5 g in poly bottle

Sigma Aldrich - 495018

Packaging
5, 25 g in glass bottle