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

• ChemBase ID: 117449
• Molecular Formular: C12H21N3S
• Molecular Mass: 239.38024
• Monoisotopic Mass: 239.14561869
• SMILES: n1c(csc1CN1CCNCC1)C(C)(C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCNCC1)(C)C
• InChI: InChI=1S/C12H21N3S/c1-12(2,3)10-9-16-11(14-10)8-15-6-4-13-5-7-15/h9,13H,4-8H2,1-3H3
• InChIKey: JFJACYUTQSMDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986922
• PubChem SID: 162102469
• PubChem CID: 28750248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.076234
• LogD (pH = 7.4): 0.23695241
• Log P: 2.04158
• Molar Refractivity: 68.1854 cm^3
• Polarizability: 26.913433 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.977

Product Information

• Purity: 95+%