tert-butyl 4-{4-[(methylamino)methyl]-1,3-thiazol-2-yl}piperidine-1-carboxylate

• ChemBase ID: 88006
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: n1c(C2CCN(CC2)C(=O)OC(C)(C)C)scc1CNC
• Canonical SMILES: CNCc1csc(n1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)18-7-5-11(6-8-18)13-17-12(9-16-4)10-21-13/h10-11,16H,5-9H2,1-4H3
• InChIKey: UFZBVEUXBGOJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{4-[(methylamino)methyl]-1,3-thiazol-2-yl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{4-[(methylamino)methyl]-1,3-thiazol-2-yl}piperidine-1-carboxylate
• Synonyms: tert-butyl 4-{4-[(methylamino)methyl]-1,3-thiazol-2-yl}piperidine-1-carboxylate; 4-{4-[(Methylamino)methyl]-1,3-thiazol-2-yl}piperidine, N1-BOC protected 97%

Database IDs

• CAS Number: 869901-03-1
• MDL Number: MFCD08271886
• PubChem SID: 162075046
• PubChem CID: 7537490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.605663
• LogD (pH = 7.4): 1.1240053
• Log P: 1.781695
• Molar Refractivity: 83.8596 cm^3
• Polarizability: 32.918804 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 97%