4-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine

• ChemBase ID: 117586
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: c1(nc2c(s1)cccc2Br)NC1CC1
• Canonical SMILES: Brc1cccc2c1nc(s2)NC1CC1
• InChI: InChI=1S/C10H9BrN2S/c11-7-2-1-3-8-9(7)13-10(14-8)12-6-4-5-6/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: MHMYSJZBOAOZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
• Synonyms: 4-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16653216
• PubChem SID: 162102299
• PubChem CID: 45496583

CALCULATED PROPERTIES

• Acid pKa: 15.02253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5042555
• LogD (pH = 7.4): 3.5048099
• Log P: 3.504817
• Molar Refractivity: 61.6298 cm^3
• Polarizability: 24.306917 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.417

Product Information

• Purity: 95+%