4-chloro-3-[3-methyl-5-oxo-4-(2-phenyldiazen-1-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 103699
• Molecular Formular: C16H13ClN4O4S
• Molecular Mass: 392.81682
• Monoisotopic Mass: 392.0346036
• SMILES: CC1=NN(C(=O)C1/N=N/c1ccccc1)c1cc(ccc1Cl)S(=O)(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1/N=N/c1ccccc1)c1cc(ccc1Cl)S(=O)(=O)O
• InChI: InChI=1S/C16H13ClN4O4S/c1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17/h2-9,15H,1H3,(H,23,24,25)
• InChIKey: QDTMJKXRTWLGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[3-methyl-5-oxo-4-(2-phenyldiazen-1-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-chloro-3-[3-methyl-5-oxo-4-(2-phenyldiazen-1-yl)-4H-pyrazol-1-yl]benzenesulfonic acid
• Synonyms: ACID YELLOW 34

Database IDs

• CAS Number: 6359-90-6
• PubChem SID: 162091004
• PubChem CID: 22841

CALCULATED PROPERTIES

• Acid pKa: -1.354586
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.025964
• LogD (pH = 7.4): 1.0259601
• Log P: 1.2056661
• Molar Refractivity: 96.5819 cm^3
• Polarizability: 36.757816 Å^3
• Polar Surface Area: 111.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: Dye Content ~70%

DETAILS

MP Biomedicals - 02152618

C.I. 18890
Dye content: ~ 70%