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trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
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ChemBase ID:
103315
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Molecular Formular:
C20H11N2Na3O11S3
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Molecular Mass:
620.47245
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Monoisotopic Mass:
619.92180503
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SMILES and InChIs
SMILES:
[Na+].[Na+].[Na+].Oc1cc(c2ccccc2c1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Oc1cc(c2c(c1/N=N/c1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
InChIKey:
AUIINJJXRXMPGT-UHFFFAOYSA-K
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Cite this record
CBID:103315 http://www.chembase.cn/molecule-103315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
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IUPAC Traditional name
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trisodium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
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tripotassium 3-hydroxy-4-[2-(2-hydroxy-4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
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Synonyms
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Hydroxynaphthol blue
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HYDROXY NAPHTHOL BLUE
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1-(2-Hydroxy-4-sulfo-1-naphthylazo)-2-naphthol-3,6-disulfonic acid trisodium salt
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3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)naphthalene-2,7-disulfonic acid trisodium salt
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HYDROXYNAPHTHOL BLUE
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1-(2-羟基-4-磺基-1-萘偶氮)-2-萘酚-3,6-二磺酸 三钠盐
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4-羟基-2-(4-羟基-1-磺基-2-萘偶氮)萘-2,7-二磺酸 三钠盐
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羟基萘酚蓝
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-2.8160539
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H Acceptors
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13
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H Donor
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2
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LogD (pH = 5.5)
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-3.1855338
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LogD (pH = 7.4)
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-3.1873724
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Log P
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-2.404337
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Molar Refractivity
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125.7416 cm3
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Polarizability
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51.437683 Å3
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Polar Surface Area
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236.78 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
MP Biomedicals -
02151299
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Trisodium Salt Black-violet powder. Metal indicator for Ca (pH 12). Also photometric reagent for rare earths and alkaline earths. |
MP Biomedicals -
05224975
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MP Biomedicals Rare Chemical collection |
PATENTS
PATENTS
PubChem Patent
Google Patent