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

• ChemBase ID: 117581
• Molecular Formular: C8H7BrN2S
• Molecular Mass: 243.12358
• Monoisotopic Mass: 241.95133123
• SMILES: c1(nc2c(s1)cc(cc2)Br)NC
• Canonical SMILES: CNc1nc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C8H7BrN2S/c1-10-8-11-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3,(H,10,11)
• InChIKey: RVCBMFKGDVUUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75104-92-6
• MDL Number: MFCD13190227
• PubChem SID: 162102739
• PubChem CID: 45496578

CALCULATED PROPERTIES

• Acid pKa: 16.370365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0365045
• LogD (pH = 7.4): 3.0392177
• Log P: 3.0392525
• Molar Refractivity: 54.4186 cm^3
• Polarizability: 21.360939 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.803

Product Information

• Purity: 95+%