2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride

• ChemBase ID: 279155
• Molecular Formular: C9H15Cl2N3O2S
• Molecular Mass: 300.2053
• Monoisotopic Mass: 299.0262031
• SMILES: c1(sc(cn1)C(=O)O)N1CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ncc(s1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C9H13N3O2S.2ClH/c1-11-2-4-12(5-3-11)9-10-6-7(15-9)8(13)14;;/h6H,2-5H2,1H3,(H,13,14);2*1H
• InChIKey: FIZZFLOHDGPAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
• Synonyms: 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD20233607
• PubChem SID: 164335065
• PubChem CID: 54595164

CALCULATED PROPERTIES

• Acid pKa: 3.6419833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5155841
• LogD (pH = 7.4): -1.8952568
• Log P: -1.5201343
• Molar Refractivity: 58.2587 cm^3
• Polarizability: 21.69061 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -1.061

Product Information

• Purity: 95%