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

• ChemBase ID: 116249
• Molecular Formular: C12H14ClN3S
• Molecular Mass: 267.77766
• Monoisotopic Mass: 267.05969614
• SMILES: c1(nc2c(s1)c(ccc2C)Cl)N1CCNCC1
• Canonical SMILES: Cc1ccc(c2c1nc(s2)N1CCNCC1)Cl
• InChI: InChI=1S/C12H14ClN3S/c1-8-2-3-9(13)11-10(8)15-12(17-11)16-6-4-14-5-7-16/h2-3,14H,4-7H2,1H3
• InChIKey: HZWVLFMXHKIWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743167
• PubChem SID: 162100898
• PubChem CID: 42281682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57609487
• LogD (pH = 7.4): 2.186795
• Log P: 3.4873033
• Molar Refractivity: 71.632 cm^3
• Polarizability: 28.559025 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.379

Product Information

• Purity: 95+%