tert-butyl 4-hydroxy-4-[3-(methylsulfanyl)phenyl]piperidine-1-carboxylate

• ChemBase ID: 170907
• Molecular Formular: C17H25NO3S
• Molecular Mass: 323.4503
• Monoisotopic Mass: 323.15551467
• SMILES: c1ccc(cc1SC)C1(CCN(CC1)C(=O)OC(C)(C)C)O
• Canonical SMILES: CSc1cccc(c1)C1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO3S/c1-16(2,3)21-15(19)18-10-8-17(20,9-11-18)13-6-5-7-14(12-13)22-4/h5-7,12,20H,8-11H2,1-4H3
• InChIKey: MPCBFZJWRUFXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-4-[3-(methylsulfanyl)phenyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-4-[3-(methylsulfanyl)phenyl]piperidine-1-carboxylate
• Synonyms: 4-Hydroxy-4-[3-(methylthio)phenyl]-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-Hydroxy-4-(3-methylsulfanylphenyl)-piperidin-1-carboxylic Acid tert-Butyl Ester

Database IDs

• CAS Number: 346688-66-2
• PubChem SID: 164226817
• PubChem CID: 12988964

CALCULATED PROPERTIES

• Acid pKa: 13.954059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.684833
• LogD (pH = 7.4): 2.684833
• Log P: 2.684833
• Molar Refractivity: 90.6739 cm^3
• Polarizability: 35.413563 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 110-112°C

Safety Information

• Storage Condition: -20°C Freezer