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

• ChemBase ID: 257231
• Molecular Formular: C12H22ClN3S
• Molecular Mass: 275.84118
• Monoisotopic Mass: 275.1222964
• SMILES: n1c(scc1CN1CCNCC1)C(C)(C)C.Cl
• Canonical SMILES: CC(c1scc(n1)CN1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C12H21N3S.ClH/c1-12(2,3)11-14-10(9-16-11)8-15-6-4-13-5-7-15;/h9,13H,4-8H2,1-3H3;1H
• InChIKey: JXTXYQDMNMCXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857766
• PubChem SID: 164313141
• PubChem CID: 43810693

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0757136
• LogD (pH = 7.4): 0.23747844
• Log P: 2.04158
• Molar Refractivity: 68.1854 cm^3
• Polarizability: 26.913744 Å^3
• Polar Surface Area: 28.16 Å^2

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%