N-benzyl-6-fluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 113249
• Molecular Formular: C14H11FN2S
• Molecular Mass: 258.3139432
• Monoisotopic Mass: 258.06269758
• SMILES: c1(nc2c(s1)cc(cc2)F)NCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C14H11FN2S/c15-11-6-7-12-13(8-11)18-14(17-12)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: AASSTUSOWJMKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-fluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-6-fluoro-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-6-fluoro-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05266694
• PubChem SID: 162097634
• PubChem CID: 2095689

CALCULATED PROPERTIES

• Acid pKa: 14.545292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.134351
• LogD (pH = 7.4): 4.137633
• Log P: 4.137675
• Molar Refractivity: 71.6248 cm^3
• Polarizability: 27.82695 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Partition Coefficient: 3.946
• Hydrophobicity(logP): 4.229

Product Information

• Purity: 95%; 95+%