6-fluoro-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 118221
• Molecular Formular: C14H18FN3OS
• Molecular Mass: 295.3756232
• Monoisotopic Mass: 295.11546143
• SMILES: c1(nc2c(s1)cc(cc2)F)NCCCN1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)NCCCN1CCOCC1
• InChI: InChI=1S/C14H18FN3OS/c15-11-2-3-12-13(10-11)20-14(17-12)16-4-1-5-18-6-8-19-9-7-18/h2-3,10H,1,4-9H2,(H,16,17)
• InChIKey: QERNREQGUIGJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-fluoro-N-[3-(morpholin-4-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-fluoro-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987010
• PubChem SID: 162089894
• PubChem CID: 33680096

CALCULATED PROPERTIES

• Acid pKa: 15.702381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1565292
• LogD (pH = 7.4): 2.2117481
• Log P: 2.2733057
• Molar Refractivity: 78.9712 cm^3
• Polarizability: 30.791706 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.043

Product Information

• Purity: 95+%