6-bromo-N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116179
• Molecular Formular: C12H9BrN2OS
• Molecular Mass: 309.18166
• Monoisotopic Mass: 307.96189592
• SMILES: c1(nc2c(s1)cc(cc2)Br)NCc1occc1
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)NCc1ccco1
• InChI: InChI=1S/C12H9BrN2OS/c13-8-3-4-10-11(6-8)17-12(15-10)14-7-9-2-1-5-16-9/h1-6H,7H2,(H,14,15)
• InChIKey: BYVIQGAQNBVOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-bromo-N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-bromo-N-(2-furylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162107078
• PubChem CID: 71300273

CALCULATED PROPERTIES

• Acid pKa: 13.687911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8215532
• LogD (pH = 7.4): 3.8239415
• Log P: 3.8239722
• Molar Refractivity: 71.4221 cm^3
• Polarizability: 27.82357 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.956

Product Information

• Purity: 95+%