2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}acetic acid

• ChemBase ID: 34938
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(N1CCC(CC(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: ZXFLMSIMHISJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)piperidin-4-yl]acetic acid
• Synonyms: [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid; 1-Boc-4-piperidineacetic acid; 1-Boc-4-piperidylacetic acid; 1-Boc-4-piperidineacetic acid; 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}acetic acid; 1-Boc-4-Piperidineacetic acid; 4-Carboxymethyl-piperidine-1-carboxylic acid tert-butyl ester; 4-(Carboxymethyl)piperidine, N-BOC protected; 1-Boc-4-哌啶乙酸; 1-叔丁氧羰基-4-哌啶乙酸

Database IDs

• CAS Number: 157688-46-5
• MDL Number: MFCD00800239
• Beilstein Number: 7028968
• PubChem SID: 24887815; 160998245
• PubChem CID: 1512539

CALCULATED PROPERTIES

• Acid pKa: 3.9700994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1861825
• LogD (pH = 7.4): -1.8239416
• Log P: 1.3520267
• Molar Refractivity: 62.6455 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C; 98 - 100°C
• Hydrophobicity(logP): 1.97

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-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC); 95%; 97%
• Empirical Formula (Hill Notation): C12H21NO4

DETAILS

Sigma Aldrich - 81964

Packaging
500 mg in poly tube