2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

• ChemBase ID: 105969
• Molecular Formular: C21H15N3O3S3
• Molecular Mass: 453.5571
• Monoisotopic Mass: 453.02755436
• SMILES: Cc1ccc2nc(sc2c1S(=O)(=O)O)c1ccc2nc(sc2c1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O
• InChI: InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)
• InChIKey: CTPFWVHDVOKBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• IUPAC Traditional name: 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• Synonyms: Direct Yellow 59; C.I. 49000; PRIMULIN

Database IDs

• CAS Number: 8064-60-6
• PubChem SID: 162088995
• PubChem CID: 79954

CALCULATED PROPERTIES

• Acid pKa: -2.9922297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.011855
• LogD (pH = 7.4): 2.7958426
• Log P: 4.721331
• Molar Refractivity: 138.7667 cm^3
• Polarizability: 48.953323 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02195454

Used in retrograde double labeling procedure for studying axonal branching.

REFERENCES

• Science , 204 : 873 (1979).