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

• ChemBase ID: 116133
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)N)OC(C)(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)17-6-4-16(5-7-17)8-10-9-20-11(14)15-10/h9H,4-8H2,1-3H3,(H2,14,15)
• InChIKey: IIGGWVSIWMLZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-amino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-amino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[(2-amino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD15147067
• PubChem SID: 162100879
• PubChem CID: 23138223

CALCULATED PROPERTIES

• Acid pKa: 16.673777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0351118
• LogD (pH = 7.4): 1.2538472
• Log P: 1.257496
• Molar Refractivity: 79.2111 cm^3
• Polarizability: 30.399113 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.771

Product Information

• Purity: 95+%