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

• ChemBase ID: 118241
• Molecular Formular: C13H15F2N3OS
• Molecular Mass: 299.3395064
• Monoisotopic Mass: 299.09038956
• SMILES: n1c2c(sc1NCCN1CCOCC1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)NCCN1CCOCC1
• InChI: InChI=1S/C13H15F2N3OS/c14-9-7-10(15)12-11(8-9)20-13(17-12)16-1-2-18-3-5-19-6-4-18/h7-8H,1-6H2,(H,16,17)
• InChIKey: PREGVXCSTOEKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,6-difluoro-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 4,6-difluoro-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11987029
• PubChem SID: 162102786
• PubChem CID: 33680174

CALCULATED PROPERTIES

• Acid pKa: 15.476114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4051116
• LogD (pH = 7.4): 2.3146188
• Log P: 2.3560479
• Molar Refractivity: 74.3222 cm^3
• Polarizability: 28.69046 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.789

Product Information

• Purity: 95+%