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

• ChemBase ID: 113824
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: n1c(sc2c1c(Br)ccc2)N
• Canonical SMILES: Nc1sc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C7H5BrN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
• InChIKey: FVMCARDEQKVVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-bromo-1,3-benzothiazol-2-amine
• Synonyms: 4-Bromo-benzothiazol-2-ylamine

Database IDs

• CAS Number: 20358-02-5
• MDL Number: MFCD04971840
• PubChem SID: 162098780
• PubChem CID: 2049888

CALCULATED PROPERTIES

• Acid pKa: 16.295532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7299747
• LogD (pH = 7.4): 2.7374523
• Log P: 2.7375484
• Molar Refractivity: 48.9252 cm^3
• Polarizability: 19.551346 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.445

Product Information

• Purity: 91%