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

• ChemBase ID: 116318
• Molecular Formular: C13H10BrN3S
• Molecular Mass: 320.2076
• Monoisotopic Mass: 318.97788034
• SMILES: c1(nc2c(s1)cc(cc2)Br)NCc1cnccc1
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)NCc1cccnc1
• InChI: InChI=1S/C13H10BrN3S/c14-10-3-4-11-12(6-10)18-13(17-11)16-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
• InChIKey: MEFFIMGPBOVTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743213
• PubChem SID: 162100909
• PubChem CID: 42281705

CALCULATED PROPERTIES

• Acid pKa: 14.428624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4710202
• LogD (pH = 7.4): 3.545008
• Log P: 3.5460532
• Molar Refractivity: 76.8743 cm^3
• Polarizability: 30.000507 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.35

Product Information

• Purity: 95+%