4-chloro-3-(4-{[4-(dimethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid; triethylamine

• ChemBase ID: 145274
• Molecular Formular: C25H33ClN4O4S
• Molecular Mass: 521.07192
• Monoisotopic Mass: 520.19110424
• SMILES: CCN(CC)CC.CC1=NN(C(=O)/C/1=C/c1ccc(cc1)N(C)C)c1cc(ccc1Cl)S(=O)(=O)O
• Canonical SMILES: CC1=NN(C(=O)/C/1=C/c1ccc(cc1)N(C)C)c1cc(ccc1Cl)S(=O)(=O)O.CCN(CC)CC
• InChI: InChI=1S/C19H18ClN3O4S.C6H15N/c1-12-16(10-13-4-6-14(7-5-13)22(2)3)19(24)23(21-12)18-11-15(28(25,26)27)8-9-17(18)20;1-4-7(5-2)6-3/h4-11H,1-3H3,(H,25,26,27);4-6H2,1-3H3
• InChIKey: GDMMFAHFEBIZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(4-{[4-(dimethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid; triethylamine
• IUPAC Traditional name: 4-chloro-3-(4-{[4-(dimethylamino)phenyl]methylidene}-3-methyl-5-oxopyrazol-1-yl)benzenesulfonic acid; triethylamine
• Synonyms: 4-Chloro-3-[4-[4-(dimethylamino)benzylidene]-3-methyl-5-oxo-2-pyrazolin-1-yl]benzenesulfonic acid triethylammonium salt; 4-氯-3-[4-[4-(二甲基氨基)苯亚甲基]-3-甲基-5-氧代-2-吡唑啉-1-基]苯磺酸 三乙铵盐

Database IDs

• CAS Number: 143193-48-0
• MDL Number: MFCD00191913
• PubChem SID: 24864061; 162239482
• PubChem CID: 71311151

CALCULATED PROPERTIES

• Acid pKa: -2.6724565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6092268
• LogD (pH = 7.4): 1.1113075
• Log P: 2.4176185
• Molar Refractivity: 109.4948 cm^3
• Polarizability: 41.496418 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 194-197 °C(lit.)
• Absorption Wavelength: λmax 501 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C25H32ClN4O4S

DETAILS

Sigma Aldrich - 385956

Packaging
25, 100 g in glass bottle