2-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)acetic acid

• ChemBase ID: 19078
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1C(C=C(CC1(C)C)CC(=O)O)(C)C
• Canonical SMILES: OC(=O)CC1=CC(NC(C1)(C)C)(C)C
• InChI: InChI=1S/C11H19NO2/c1-10(2)6-8(5-9(13)14)7-11(3,4)12-10/h6,12H,5,7H2,1-4H3,(H,13,14)
• InChIKey: SZISVVSXLCUDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)acetic acid
• IUPAC Traditional name: (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)acetic acid
• Synonyms: (2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD03767237
• PubChem SID: 160982385
• PubChem CID: 712424

CALCULATED PROPERTIES

• Acid pKa: 4.634767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3033223
• LogD (pH = 7.4): -1.2588851
• Log P: -1.2594862
• Molar Refractivity: 56.4604 cm^3
• Polarizability: 22.055794 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