4-bromo-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 117588
• Molecular Formular: C12H14BrN3S
• Molecular Mass: 312.22866
• Monoisotopic Mass: 311.00918046
• SMILES: c1(nc2c(s1)cccc2Br)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1sc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C12H14BrN3S/c1-15-5-7-16(8-6-15)12-14-11-9(13)3-2-4-10(11)17-12/h2-4H,5-8H2,1H3
• InChIKey: PBBUNMWDDSOOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4-bromo-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4-bromo-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD16653218
• PubChem SID: 162102300
• PubChem CID: 45496585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6923839
• LogD (pH = 7.4): 3.2533548
• Log P: 3.521638
• Molar Refractivity: 74.7035 cm^3
• Polarizability: 29.487993 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.557

Product Information

• Purity: 95+%