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

• ChemBase ID: 117582
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: c1(nc2c(s1)cc(cc2)Br)NC1CC1
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)NC1CC1
• InChI: InChI=1S/C10H9BrN2S/c11-6-1-4-8-9(5-6)14-10(13-8)12-7-2-3-7/h1,4-5,7H,2-3H2,(H,12,13)
• InChIKey: UPZGKHROVUGTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
• Synonyms: 6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16653213
• PubChem SID: 162090014
• PubChem CID: 45496579

CALCULATED PROPERTIES

• Acid pKa: 15.073249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5022962
• LogD (pH = 7.4): 3.5047853
• Log P: 3.504817
• Molar Refractivity: 61.6298 cm^3
• Polarizability: 24.298473 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.456

Product Information

• Purity: 95+%