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

• ChemBase ID: 129106
• Molecular Formular: C21H14N3NaO3S3
• Molecular Mass: 475.53893
• Monoisotopic Mass: 475.0094986
• SMILES: [Na+].[O-]S(=O)(=O)c1c(ccc2nc(sc12)c1ccc2nc(sc2c1)c1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C21H15N3O3S3.Na/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);/q;+1/p-1
• InChIKey: RSRNHSYYBLEMOI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
• IUPAC Traditional name: sodium 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
• Synonyms: Primuline; Direct Yellow 59; Primuline Yellow; Primuline

Database IDs

• CAS Number: 8064-60-6
• MDL Number: MFCD00005798
• PubChem SID: 162223405; 24852417
• PubChem CID: 3769888
• Chemspider ID: 74524
• Wikipedia Title: Primuline
• Color Index Number: 49000

CALCULATED PROPERTIES

• Acid pKa: -2.9922297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.011855
• LogD (pH = 7.4): 2.7958426
• Log P: 4.721331
• Molar Refractivity: 137.645 cm^3
• Polarizability: 48.85448 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Absorption Wavelength: λmax 229 nm (2nd); λmax 340-355 nm

Safety Information

• RTECS: TV1050000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C21H14N3NaO3S3

DETAILS

Sigma Aldrich - 206865

Packaging
1, 5 g in glass bottle