5-chloro-2-(piperidin-4-yl)-1,3-benzothiazole hydrochloride

• ChemBase ID: 252212
• Molecular Formular: C12H14Cl2N2S
• Molecular Mass: 289.22396
• Monoisotopic Mass: 288.02547482
• SMILES: n1c(sc2c1cc(cc2)Cl)C1CCNCC1.Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)C1CCNCC1.Cl
• InChI: InChI=1S/C12H13ClN2S.ClH/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8;/h1-2,7-8,14H,3-6H2;1H
• InChIKey: ZJBCZRJPBQVGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperidin-4-yl)-1,3-benzothiazole hydrochloride
• IUPAC Traditional name: 5-chloro-2-(piperidin-4-yl)-1,3-benzothiazole hydrochloride
• Synonyms: 5-chloro-2-piperidin-4-yl-1,3-benzothiazole hydrochloride

Database IDs

• MDL Number: MFCD08245272
• PubChem SID: 164308122
• PubChem CID: 16298395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2656002
• LogD (pH = 7.4): 0.5564442
• Log P: 2.944159
• Molar Refractivity: 66.8058 cm^3
• Polarizability: 27.40747 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%
• Salt Data: HCl