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

• ChemBase ID: 117584
• Molecular Formular: C12H14BrN3S
• Molecular Mass: 312.22866
• Monoisotopic Mass: 311.00918046
• SMILES: c1(nc2c(s1)cc(cc2)Br)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C12H14BrN3S/c1-15-4-6-16(7-5-15)12-14-10-3-2-9(13)8-11(10)17-12/h2-3,8H,4-7H2,1H3
• InChIKey: KNVMCJLTXVXAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653215
• PubChem SID: 162090061
• PubChem CID: 45496581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6896801
• LogD (pH = 7.4): 3.252097
• Log P: 3.521638
• Molar Refractivity: 74.7035 cm^3
• Polarizability: 29.47943 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.596

Product Information

• Purity: 95+%