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

• ChemBase ID: 53460
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C(=O)(N1CCC(=CC(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=CC(=O)O)CC1)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
• InChIKey: PICPNXSVAVWVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-ylidene}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)piperidin-4-ylidene]acetic acid
• Synonyms: 2-{1-[(tert-Butoxy)carbonyl]piperidin-4-ylidene}acetic acid; 4-Carboxymethylenepiperidine-1-carboxylic acid tert-butyl ester; (1-Boc-4-piperidinylidene)acetic acid; 1-BOC-PIPERIDIN-4-YLIDENE-ACETIC ACID

Database IDs

• CAS Number: 193085-24-4
• MDL Number: MFCD04115019
• Beilstein Number: 10673080
• PubChem SID: 162058223
• PubChem CID: 10681562

CALCULATED PROPERTIES

• Acid pKa: 4.0534763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1520198
• LogD (pH = 7.4): -1.821406
• Log P: 1.3061924
• Molar Refractivity: 63.4722 cm^3
• Polarizability: 24.33375 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: >95%; ≥98.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C12H19NO4

DETAILS

Sigma Aldrich - 728292

Packaging
1 g in glass bottle