4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine dihydrochloride

• ChemBase ID: 271745
• Molecular Formular: C12H22Cl2N2S
• Molecular Mass: 297.28748
• Monoisotopic Mass: 296.08807507
• SMILES: n1c(scc1C(C)(C)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: CC(c1csc(n1)C1CCNCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C12H20N2S.2ClH/c1-12(2,3)10-8-15-11(14-10)9-4-6-13-7-5-9;;/h8-9,13H,4-7H2,1-3H3;2*1H
• InChIKey: KTCPBPWBBCAGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine dihydrochloride
• Synonyms: 4-(4-tert-butyl-1,3-thiazol-2-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD18785450
• PubChem SID: 164327655
• PubChem CID: 54592653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4216259
• LogD (pH = 7.4): 0.3899061
• Log P: 2.7895877
• Molar Refractivity: 64.4326 cm^3
• Polarizability: 25.30462 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%