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

• ChemBase ID: 118222
• Molecular Formular: C14H17F2N3OS
• Molecular Mass: 313.3660864
• Monoisotopic Mass: 313.10603962
• SMILES: n1c2c(sc1NCCCN1CCOCC1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)NCCCN1CCOCC1
• InChI: InChI=1S/C14H17F2N3OS/c15-10-8-11(16)13-12(9-10)21-14(18-13)17-2-1-3-19-4-6-20-7-5-19/h8-9H,1-7H2,(H,17,18)
• InChIKey: QKKGABKMQCSCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987011
• PubChem SID: 162102592
• PubChem CID: 33680099

CALCULATED PROPERTIES

• Acid pKa: 16.069094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2740651
• LogD (pH = 7.4): 2.350578
• Log P: 2.4160075
• Molar Refractivity: 79.1876 cm^3
• Polarizability: 30.517178 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.231

Product Information

• Purity: 95+%