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

• ChemBase ID: 308403
• Molecular Formular: C8H7BrN2S
• Molecular Mass: 243.12358
• Monoisotopic Mass: 241.95133123
• SMILES: n1c(sc2c1cc(c(c2)C)Br)N
• Canonical SMILES: Nc1sc2c(n1)cc(c(c2)C)Br
• InChI: InChI=1S/C8H7BrN2S/c1-4-2-7-6(3-5(4)9)11-8(10)12-7/h2-3H,1H3,(H2,10,11)
• InChIKey: LHFKOJQPISWLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-bromo-6-methyl-1,3-benzothiazol-2-amine
• Synonyms: 5-bromo-6-methyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 944887-82-5
• MDL Number: MFCD09755111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2109487
• LogD (pH = 7.4): 3.2504404
• Log P: 3.25097
• Molar Refractivity: 53.9664 cm^3
• Polarizability: 21.285501 Å^3
• Polar Surface Area: 38.91 Å^2