4-chloro-2-(piperidin-4-yloxy)-1,3-benzothiazole

• ChemBase ID: 115977
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(nc2c(s1)cccc2Cl)OC1CCNCC1
• Canonical SMILES: Clc1cccc2c1nc(s2)OC1CCNCC1
• InChI: InChI=1S/C12H13ClN2OS/c13-9-2-1-3-10-11(9)15-12(17-10)16-8-4-6-14-7-5-8/h1-3,8,14H,4-7H2
• InChIKey: ZHGZXOKIJKCLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(piperidin-4-yloxy)-1,3-benzothiazole
• IUPAC Traditional name: 4-chloro-2-(piperidin-4-yloxy)-1,3-benzothiazole
• Synonyms: 4-chloro-2-(piperidin-4-yloxy)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD21091769
• PubChem SID: 162101463
• PubChem CID: 52903650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31953573
• LogD (pH = 7.4): 0.52488333
• Log P: 2.8878534
• Molar Refractivity: 68.0264 cm^3
• Polarizability: 28.211596 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.129

Product Information

• Purity: 95%