6-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid

• ChemBase ID: 798218
• Molecular Formular: C14H12N2O7S2
• Molecular Mass: 384.38428
• Monoisotopic Mass: 384.00859273
• SMILES: c1cc2c(cc1N1N=C(CC1=O)C)cc(cc2S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccc2c(c1)cc(cc2S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)
• InChIKey: FDUGPNDWCQRTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid
• IUPAC Traditional name: 6-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid
• Synonyms: 6-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)Naphthalene-1,3-disulfonic acid

Database IDs

• CAS Number: 7277-87-4

CALCULATED PROPERTIES

• Acid pKa: -2.506462
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.8748035
• LogD (pH = 7.4): -3.8748071
• Log P: -3.2309215
• Molar Refractivity: 87.1877 cm^3
• Polarizability: 35.707726 Å^3
• Polar Surface Area: 141.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%