6-fluoro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118168
• Molecular Formular: C12H13FN2OS
• Molecular Mass: 252.3078232
• Monoisotopic Mass: 252.07326227
• SMILES: c1(nc2c(s1)cc(cc2)F)NCC1OCCC1
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)NCC1CCCO1
• InChI: InChI=1S/C12H13FN2OS/c13-8-3-4-10-11(6-8)17-12(15-10)14-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
• InChIKey: IHVBKSMYQJMJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-fluoro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-fluoro-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986967
• PubChem SID: 162102531
• PubChem CID: 43969133

CALCULATED PROPERTIES

• Acid pKa: 14.549873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8283715
• LogD (pH = 7.4): 2.8317475
• Log P: 2.831791
• Molar Refractivity: 65.2669 cm^3
• Polarizability: 25.59164 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.729

Product Information

• Purity: 95+%