4-[4-(propan-2-yl)-1,3-thiazol-2-yl]piperidine dihydrochloride

• ChemBase ID: 271913
• Molecular Formular: C11H20Cl2N2S
• Molecular Mass: 283.2609
• Monoisotopic Mass: 282.07242501
• SMILES: n1c(scc1C(C)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: CC(c1csc(n1)C1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C11H18N2S.2ClH/c1-8(2)10-7-14-11(13-10)9-3-5-12-6-4-9;;/h7-9,12H,3-6H2,1-2H3;2*1H
• InChIKey: UODZFTAIYGJFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)-1,3-thiazol-2-yl]piperidine dihydrochloride
• IUPAC Traditional name: 4-(4-isopropyl-1,3-thiazol-2-yl)piperidine dihydrochloride
• Synonyms: 4-[4-(propan-2-yl)-1,3-thiazol-2-yl]piperidine dihydrochloride

Database IDs

• MDL Number: MFCD18380608
• PubChem SID: 164327823
• PubChem CID: 50988287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9778092
• LogD (pH = 7.4): -0.16664441
• Log P: 2.2335734
• Molar Refractivity: 59.9316 cm^3
• Polarizability: 23.463007 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%