1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid

• ChemBase ID: 39475
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1CN(C(CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: JQAOHGMPAAWWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)piperidine-2-carboxylic acid
• Synonyms: Boc-(RS)-piperidine-2-carboxylic acid; Boc-DL-Pip-OH; (±)-1-Boc-piperidine-2-carboxylic acid; N-Boc-DL-pipecolinic acid; N-Boc-2-piperidinecarboxylic acid; N-Boc-2-Piperidinecarboxylic acid; 1-[(tert-butoxy)carbonyl]piperidine-2-carboxylic acid; 1-(tert-Butoxycarbonyl)-DL-pipecolinic acid; N-Boc-DL-pipecolinic acid; DL-Pipecolinic acid, N-BOC protected; Piperidine-2-carboxylic acid, N-BOC protected; (±)-1-叔丁氧羰基-哌啶-2-羧酸; N-Boc-DL-2-哌啶甲酸; N-Boc-2-哌啶甲酸; N-Boc-DL-哌啶-2-甲酸

Database IDs

• CAS Number: 118552-55-9; 98303-20-9
• EC Number: 000-000-0
• MDL Number: MFCD01862877
• Beilstein Number: 3652038; 480022
• PubChem SID: 24844916; 24873000; 161002782
• PubChem CID: 581831

CALCULATED PROPERTIES

• Acid pKa: 4.048332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16748306
• LogD (pH = 7.4): -1.5000744
• Log P: 1.6306204
• Molar Refractivity: 57.6604 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: 129 - 131°C; 129-131°C; 130-133 °C(lit.); 131-135 °C
• Hydrophobicity(logP): 2.468

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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: ≥99.0% (T); 95%; 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C11H19NO4

DETAILS

Sigma Aldrich - 495875

Packaging
10, 50 g in glass bottle