2-(azetidin-3-yl)-1,3-benzothiazole dihydrochloride

• ChemBase ID: 237319
• Molecular Formular: C10H12Cl2N2S
• Molecular Mass: 263.18668
• Monoisotopic Mass: 262.00982475
• SMILES: c1(nc2c(s1)cccc2)C1CNC1.Cl.Cl
• Canonical SMILES: N1CC(C1)c1nc2c(s1)cccc2.Cl.Cl
• InChI: InChI=1S/C10H10N2S.2ClH/c1-2-4-9-8(3-1)12-10(13-9)7-5-11-6-7;;/h1-4,7,11H,5-6H2;2*1H
• InChIKey: XGLIPYJNKVTCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)-1,3-benzothiazole dihydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yl)-1,3-benzothiazole dihydrochloride
• Synonyms: 2-(azetidin-3-yl)-1,3-benzothiazole dihydrochloride

Database IDs

• MDL Number: MFCD22369930
• PubChem SID: 164293229
• PubChem CID: 71755907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3730592
• LogD (pH = 7.4): -0.12239596
• Log P: 1.762792
• Molar Refractivity: 52.491 cm^3
• Polarizability: 21.874802 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%