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disodium 4-{2-[3-(ethoxycarbonyl)-5-hydroxy-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}naphthalene-1-sulfonate
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ChemBase ID:
128730
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Molecular Formular:
C22H16N4Na2O9S2
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Molecular Mass:
590.49338
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Monoisotopic Mass:
590.01540867
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SMILES and InChIs
SMILES:
[Na+].[Na+].[O-]S(=O)(=O)c1ccc(/N=N/c2c(nn(c3ccc(cc3)S(=O)(=O)[O-])c2O)C(=O)OCC)c2ccccc12
Canonical SMILES:
CCOC(=O)c1nn(c(c1/N=N/c1ccc(c2c1cccc2)S(=O)(=O)[O-])O)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,27H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKey:
LLTKITSFUJSOCC-UHFFFAOYSA-L
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Cite this record
CBID:128730 http://www.chembase.cn/molecule-128730.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium 4-{2-[3-(ethoxycarbonyl)-5-hydroxy-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}naphthalene-1-sulfonate
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IUPAC Traditional name
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disodium 4-{2-[3-(ethoxycarbonyl)-5-hydroxy-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}naphthalene-1-sulfonate
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Synonyms
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C.I. Acid Orange 137
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Orange B
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-3.5170424
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H Acceptors
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11
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H Donor
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1
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LogD (pH = 5.5)
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-1.2172632
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LogD (pH = 7.4)
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-2.0108109
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Log P
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-0.16902463
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Molar Refractivity
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131.8266 cm3
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Polarizability
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52.147488 Å3
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Polar Surface Area
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203.47 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent