1-(1,3-thiazol-4-ylmethyl)piperazine

• ChemBase ID: 263003
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1c(csc1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ncsc1
• InChI: InChI=1S/C8H13N3S/c1-3-11(4-2-9-1)5-8-6-12-7-10-8/h6-7,9H,1-5H2
• InChIKey: YRQHAURHWDVVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(1,3-thiazol-4-ylmethyl)piperazine
• Synonyms: 4-(piperazin-1-ylmethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD11170978
• PubChem SID: 164318913
• PubChem CID: 28781798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9984214
• LogD (pH = 7.4): -1.6853906
• Log P: 0.118978895
• Molar Refractivity: 50.0423 cm^3
• Polarizability: 19.63329 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.219

Product Information

• Purity: 95%