tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

• ChemBase ID: 802180
• Molecular Formular: C13H20ClN3O2S
• Molecular Mass: 317.8348
• Monoisotopic Mass: 317.09647558
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1scc(n1)CCl
• Canonical SMILES: ClCc1csc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20ClN3O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)11-15-10(8-14)9-20-11/h9H,4-8H2,1-3H3
• InChIKey: FGTIWIFQLSPPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• Synonyms: TERT-BUTYL 4-[4-(CHLOROMETHYL)-1,3-THIAZOL-2-YL]PIPERAZINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8399494
• LogD (pH = 7.4): 2.8403065
• Log P: 2.840311
• Molar Refractivity: 80.2635 cm^3
• Polarizability: 30.75354 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%