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

• ChemBase ID: 117587
• Molecular Formular: C9H9BrN2S
• Molecular Mass: 257.15016
• Monoisotopic Mass: 255.9669813
• SMILES: n1c(sc2c1c(Br)ccc2)N(C)C
• Canonical SMILES: CN(c1sc2c(n1)c(Br)ccc2)C
• InChI: InChI=1S/C9H9BrN2S/c1-12(2)9-11-8-6(10)4-3-5-7(8)13-9/h3-5H,1-2H3
• InChIKey: OIEPTKBXWDYGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653217
• PubChem SID: 162089888
• PubChem CID: 45496584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6744199
• LogD (pH = 7.4): 3.674517
• Log P: 3.6745183
• Molar Refractivity: 58.6534 cm^3
• Polarizability: 23.190939 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.032

Product Information

• Purity: 95+%