4,7-dimethyl-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116246
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: c1(nc2c(s1)c(ccc2C)C)N1CCNCC1
• Canonical SMILES: Cc1ccc(c2c1sc(n2)N1CCNCC1)C
• InChI: InChI=1S/C13H17N3S/c1-9-3-4-10(2)12-11(9)15-13(17-12)16-7-5-14-6-8-16/h3-4,14H,5-8H2,1-2H3
• InChIKey: NIIJCHBCZKUNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4,7-dimethyl-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4,7-dimethyl-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11986734
• PubChem SID: 162101660
• PubChem CID: 33678257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47723672
• LogD (pH = 7.4): 2.0839832
• Log P: 3.39668
• Molar Refractivity: 71.8684 cm^3
• Polarizability: 28.445969 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.08

Product Information

• Purity: 95+%