tert-butyl 3H-spiro[1,3-benzothiazole-2,4'-piperidine]-1'-carboxylate

• ChemBase ID: 51307
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: C12(Nc3c(S1)cccc3)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1c(S2)cccc1)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O2S/c1-15(2,3)20-14(19)18-10-8-16(9-11-18)17-12-6-4-5-7-13(12)21-16/h4-7,17H,8-11H2,1-3H3
• InChIKey: KKVFOHKAHYYVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3H-spiro[1,3-benzothiazole-2,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 3H-spiro[1,3-benzothiazole-2,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 3H-spiro[1,3-benzothiazole-2,4'-piperidine]-1'-carboxylate

Database IDs

• MDL Number: MFCD16140322
• PubChem SID: 162056070
• PubChem CID: 50853203

CALCULATED PROPERTIES

• Acid pKa: 14.884494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.439324
• LogD (pH = 7.4): 3.4394367
• Log P: 3.4394383
• Molar Refractivity: 86.6886 cm^3
• Polarizability: 33.374878 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%