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

• ChemBase ID: 117585
• Molecular Formular: C8H7BrN2S
• Molecular Mass: 243.12358
• Monoisotopic Mass: 241.95133123
• SMILES: n1c(sc2c1c(Br)ccc2)NC
• Canonical SMILES: CNc1sc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C8H7BrN2S/c1-10-8-11-7-5(9)3-2-4-6(7)12-8/h2-4H,1H3,(H,10,11)
• InChIKey: VPIUVOVGIPZZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16482661
• PubChem SID: 162102550
• PubChem CID: 45496582

CALCULATED PROPERTIES

• Acid pKa: 16.308905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0386395
• LogD (pH = 7.4): 3.039245
• Log P: 3.0392525
• Molar Refractivity: 54.4186 cm^3
• Polarizability: 21.369307 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.764

Product Information

• Purity: 95+%