5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxylic acid hydrochloride

• ChemBase ID: 12531
• Molecular Formular: C14H20ClNO2S
• Molecular Mass: 301.8321
• Monoisotopic Mass: 301.09032757
• SMILES: c1cc(sc1C1=CC(NC(C1)(C)C)(C)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(s1)C1=CC(NC(C1)(C)C)(C)C.Cl
• InChI: InChI=1S/C14H19NO2S.ClH/c1-13(2)7-9(8-14(3,4)15-13)10-5-6-11(18-10)12(16)17;/h5-7,15H,8H2,1-4H3,(H,16,17);1H
• InChIKey: STIUTOCATOFLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid hydrochloride
• Synonyms: 5-(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-thiophene-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 302354-29-6
• MDL Number: MFCD01208036
• PubChem SID: 160975838
• PubChem CID: 12004567

CALCULATED PROPERTIES

• Acid pKa: 3.2903788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59089524
• LogD (pH = 7.4): 0.5917174
• Log P: 0.592508
• Molar Refractivity: 74.2192 cm^3
• Polarizability: 28.533823 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