tert-butyl 4-(pyridin-4-ylsulfanyl)piperidine-1-carboxylate

• ChemBase ID: 63659
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: n1ccc(SC2CCN(C(=O)OC(C)(C)C)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)20-12-4-8-16-9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3
• InChIKey: DBHNVBJYBWAHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyridin-4-ylsulfanyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyridin-4-ylsulfanyl)piperidine-1-carboxylate
• Synonyms: 4-(Pyridin-4-ylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 155967-58-1
• MDL Number: MFCD07779467
• PubChem SID: 162029398
• PubChem CID: 18538498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9882613
• LogD (pH = 7.4): 2.1014738
• Log P: 2.103186
• Molar Refractivity: 81.9099 cm^3
• Polarizability: 32.0629 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%