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

• ChemBase ID: 117583
• Molecular Formular: C9H9BrN2S
• Molecular Mass: 257.15016
• Monoisotopic Mass: 255.9669813
• SMILES: c1(nc2c(s1)cc(cc2)Br)N(C)C
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)N(C)C
• InChI: InChI=1S/C9H9BrN2S/c1-12(2)9-11-7-4-3-6(10)5-8(7)13-9/h3-5H,1-2H3
• InChIKey: PENHZFPQKJYVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N,N-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-bromo-N,N-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: 6-bromo-N,N-dimethyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 75104-96-0
• MDL Number: MFCD16653214
• PubChem SID: 162102740
• PubChem CID: 45496580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6740756
• LogD (pH = 7.4): 3.6745126
• Log P: 3.6745183
• Molar Refractivity: 58.6534 cm^3
• Polarizability: 23.182499 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.071

Product Information

• Purity: 95+%