2-(2,2,6,6-tetramethylpiperidin-4-yl)acetic acid

• ChemBase ID: 18994
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: N1C(CC(CC1(C)C)CC(=O)O)(C)C
• Canonical SMILES: OC(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C11H21NO2/c1-10(2)6-8(5-9(13)14)7-11(3,4)12-10/h8,12H,5-7H2,1-4H3,(H,13,14)
• InChIKey: FYRZDTBPIGOXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,6,6-tetramethylpiperidin-4-yl)acetic acid
• IUPAC Traditional name: (2,2,6,6-tetramethylpiperidin-4-yl)acetic acid
• Synonyms: (2,2,6,6-tetramethylpiperidin-4-yl)acetic acid; (2,2,6,6-Tetramethyl-piperidin-4-yl)-acetic acid

Database IDs

• CAS Number: 34635-77-3
• MDL Number: MFCD03767235
• PubChem SID: 160982301
• PubChem CID: 3877384

CALCULATED PROPERTIES

• Acid pKa: 4.7490864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0662829
• LogD (pH = 7.4): -1.009209
• Log P: -1.0091819
• Molar Refractivity: 55.7644 cm^3
• Polarizability: 22.298407 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false