2-(morpholin-4-yl)-1,3-benzothiazol-6-ol

• ChemBase ID: 118260
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc2c(s1)cc(cc2)O)N1CCOCC1
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)N1CCOCC1
• InChI: InChI=1S/C11H12N2O2S/c14-8-1-2-9-10(7-8)16-11(12-9)13-3-5-15-6-4-13/h1-2,7,14H,3-6H2
• InChIKey: XRQSMBADERZPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1,3-benzothiazol-6-ol
• IUPAC Traditional name: 2-(morpholin-4-yl)-1,3-benzothiazol-6-ol
• Synonyms: 2-morpholin-4-yl-1,3-benzothiazol-6-ol

Database IDs

• MDL Number: MFCD11987039
• PubChem SID: 162099209
• PubChem CID: 6625430

CALCULATED PROPERTIES

• Acid pKa: 9.245166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3828132
• LogD (pH = 7.4): 2.3775706
• Log P: 2.3837
• Molar Refractivity: 62.086 cm^3
• Polarizability: 24.682037 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.531

Product Information

• Purity: 95+%