2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-ol

• ChemBase ID: 118262
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(nc2c(s1)cc(cc2)O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc2c(s1)cc(cc2)O
• InChI: InChI=1S/C12H15N3OS/c1-14-4-6-15(7-5-14)12-13-10-3-2-9(16)8-11(10)17-12/h2-3,8,16H,4-7H2,1H3
• InChIKey: UJFKIVLGRQRTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-ol
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-ol
• Synonyms: 2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-ol

Database IDs

• MDL Number: MFCD11987041
• PubChem SID: 162102697
• PubChem CID: 33680217

CALCULATED PROPERTIES

• Acid pKa: 9.251542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54871124
• LogD (pH = 7.4): 2.1394978
• Log P: 2.3271985
• Molar Refractivity: 69.0616 cm^3
• Polarizability: 27.3495 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.49

Product Information

• Purity: 95+%