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

• ChemBase ID: 268346
• Molecular Formular: C9H16Cl2N2S
• Molecular Mass: 255.20774
• Monoisotopic Mass: 254.04112488
• SMILES: n1c(scc1C)C1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1csc(n1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H14N2S.2ClH/c1-7-6-12-9(11-7)8-2-4-10-5-3-8;;/h6,8,10H,2-5H2,1H3;2*1H
• InChIKey: COTXHCSKIGXRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622091
• PubChem SID: 164324256
• PubChem CID: 47003288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2217433
• LogD (pH = 7.4): -1.4112476
• Log P: 0.9900514
• Molar Refractivity: 50.7302 cm^3
• Polarizability: 19.78241 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%