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

• ChemBase ID: 263264
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: n1c(csc1CC)CN1CCNCC1
• Canonical SMILES: CCc1scc(n1)CN1CCNCC1
• InChI: InChI=1S/C10H17N3S/c1-2-10-12-9(8-14-10)7-13-5-3-11-4-6-13/h8,11H,2-7H2,1H3
• InChIKey: ZQFCRABHPYRCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazine
• Synonyms: 2-ethyl-4-(piperazin-1-ylmethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD11108234
• PubChem SID: 164319174
• PubChem CID: 33741693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1757078
• LogD (pH = 7.4): -0.86195976
• Log P: 0.94257945
• Molar Refractivity: 59.1099 cm^3
• Polarizability: 23.231264 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.247

Product Information

• Purity: 95%