tert-butyl 3-sulfanyl-1H,5H,6H,7H,8H,8aH-imidazo[1,5-a]piperazine-7-carboxylate

• ChemBase ID: 237144
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: N12C(=NCC1CN(C(=O)OC(C)(C)C)CC2)S
• Canonical SMILES: O=C(N1CCN2C(C1)CN=C2S)OC(C)(C)C
• InChI: InChI=1S/C11H19N3O2S/c1-11(2,3)16-10(15)13-4-5-14-8(7-13)6-12-9(14)17/h8H,4-7H2,1-3H3,(H,12,17)
• InChIKey: LFCBBXBPGMVCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-sulfanyl-1H,5H,6H,7H,8H,8aH-imidazo[1,5-a]piperazine-7-carboxylate
• IUPAC Traditional name: tert-butyl 3-sulfanyl-1H,5H,6H,8H,8aH-imidazo[1,5-a]piperazine-7-carboxylate
• Synonyms: tert-butyl 1-sulfanyl-3H,3aH,4H,5H,6H,7H-imidazo[1,5-a]piperazine-5-carboxylate

Database IDs

• MDL Number: MFCD22369898
• PubChem SID: 164293054
• PubChem CID: 71755877

CALCULATED PROPERTIES

• Acid pKa: 1.354229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0667474
• LogD (pH = 7.4): 2.0667772
• Log P: 2.066777
• Molar Refractivity: 68.3311 cm^3
• Polarizability: 26.41873 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%