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

• ChemBase ID: 308362
• Molecular Formular: C8H7BrN2S
• Molecular Mass: 243.12358
• Monoisotopic Mass: 241.95133123
• SMILES: n1c(sc2c1c(cc(c2)Br)C)N
• Canonical SMILES: Brc1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C8H7BrN2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
• InChIKey: CQNDRYGENLEDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 681126-45-4
• MDL Number: MFCD09475492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1916614
• LogD (pH = 7.4): 3.2501662
• Log P: 3.25097
• Molar Refractivity: 53.9664 cm^3
• Polarizability: 21.28604 Å^3
• Polar Surface Area: 38.91 Å^2