2,5-dichloro-4-{3-methyl-5-oxo-4-[2-(4-sulfophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonic acid sodium

• ChemBase ID: 103697
• Molecular Formular: C16H12Cl2N4NaO7S2
• Molecular Mass: 530.31485
• Monoisotopic Mass: 528.94221539
• SMILES: [Na].CC1=NN(C(=O)C1/N=N/c1ccc(cc1)S(=O)(=O)O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1/N=N/c1ccc(cc1)S(=O)(=O)O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C16H12Cl2N4O7S2.Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)
• InChIKey: BEGZRVSDOPEVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-{3-methyl-5-oxo-4-[2-(4-sulfophenyl)diazen-1-yl]-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonic acid sodium
• IUPAC Traditional name: 2,5-dichloro-4-{3-methyl-5-oxo-4-[2-(4-sulfophenyl)diazen-1-yl]-4H-pyrazol-1-yl}benzenesulfonic acid potassium
• Synonyms: ACID YELLOW 17

Database IDs

• CAS Number: 6359-98-4
• EC Number: 228-819-0
• PubChem SID: 162090954
• PubChem CID: 44134508

CALCULATED PROPERTIES

• Acid pKa: -2.592097
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.5654827
• LogD (pH = 7.4): -1.5654874
• Log P: -1.2257806
• Molar Refractivity: 112.0092 cm^3
• Polarizability: 43.553482 Å^3
• Polar Surface Area: 166.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: Dye Content ~70%

DETAILS

MP Biomedicals - 02152615

C.I. 18965
Dye content: ~ 70%