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

• ChemBase ID: 16886
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N1(CCC(CC1)OCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)COC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-9(5-7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: YHUAHIMRWSVXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)acetic acid
• IUPAC Traditional name: {[1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}acetic acid
• Synonyms: N-Boc-4-Carboxymethoxypiperidine; 4-Carboxymethoxypiperidine-1-carboxylic acid tert-butyl ester; (1-Boc-4-piperidinyloxy)acetic acid; 2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)acetic acid; 4-Carboxymethoxy-piperidine-1-carboxylic acid tert-butyl ester; {[1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}acetic acid; (1-Boc-4-哌啶氧)乙酸

Database IDs

• CAS Number: 161948-70-5
• MDL Number: MFCD02178987
• PubChem SID: 160980193
• PubChem CID: 1502082

CALCULATED PROPERTIES

• Acid pKa: 3.5793047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3858321
• LogD (pH = 7.4): -2.8206658
• Log P: 0.529484
• Molar Refractivity: 64.2486 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Partition Coefficient: 1.312
• Hydrophobicity(logP): 1.154

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 95+%; 97%