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

• ChemBase ID: 308469
• Molecular Formular: C8H7BrN2S
• Molecular Mass: 243.12358
• Monoisotopic Mass: 241.95133123
• SMILES: n1c2c(sc1N)cc(cc2Br)C
• Canonical SMILES: Cc1cc(Br)c2c(c1)sc(n2)N
• InChI: InChI=1S/C8H7BrN2S/c1-4-2-5(9)7-6(3-4)12-8(10)11-7/h2-3H,1H3,(H2,10,11)
• InChIKey: PBKFYZMSNJCLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-bromo-6-methyl-1,3-benzothiazol-2-amine
• Synonyms: 4-bromo-6-methyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 76996-16-2
• MDL Number: MFCD02664332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2392015
• LogD (pH = 7.4): 3.2508194
• Log P: 3.25097
• Molar Refractivity: 53.9664 cm^3
• Polarizability: 21.2933 Å^3
• Polar Surface Area: 38.91 Å^2