RefChem:83526
Also known as 2,7-Naphthalenedisulfonic acid, 5-((4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((4-methoxy-2-sulfophenyl)azo)-, trisodium salt, 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]- (sodium salt), 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-, trisodium salt
Key facts
What buyers check first
- CAS number
- 85631-77-2
- Formula
- C27H19ClN7Na3O11S3
- Molar mass
- 818.11 g/mol
- EC number
- 288-026-0
- HS code
- 293369
- Category
- Heterocyclic compounds
What is RefChem:83526?
Plain description, key identifiers and synonyms
RefChem:83526 is a chemical substance with the molecular formula C27H19ClN7Na3O11S3 and a molar mass of 818.11 g/mol. Its CAS registry number is 85631-77-2. The IUPAC name is trisodium, 5-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- trisodium, 5-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
- CAS number
- 85631-77-2 CAS number cross-checked
- EC number
- 288-026-0
- Molecular formula
- C27H19ClN7Na3O11S3
- InChIKey
- ROOXOSRUUHTHSX-UHFFFAOYSA-K
- InChI
- InChI=1S/C27H22ClN7O11S3.3Na/c1-35(15-6-4-3-5-7-15)27-31-25(28)30-26(32-27)29-19-13-17(47(37,38)39)10-14-11-21(49(43,44)45)23(24(36)22(14)19)34-33-18-9-8-16(46-2)12-20(18)48(40,41)42;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3
- SMILES (canonical and isomeric)
- CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)[O-])C=C(C(=C4O)N=NC5=C(C=C(C=C5)OC)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]
Synonyms
- 2,7-Naphthalenedisulfonic acid, 5-((4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((4-methoxy-2-sulfophenyl)azo)-, trisodium salt
- 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]- (sodium salt)
- 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-, trisodium salt
- Trisodium 5-((4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((4-methoxy-2-sulphonatophenyl)azo)naphthalene-2,7-disulphonate
- Trisodium 5-({4-chloro-6-[methyl(phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(4-methoxy-2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 818.11 g/molcalc.Computed value |
|---|---|
| Exact mass | 816.9686 Dacalc.Computed value |
| LogP (octanol/water) | -4.96calc.Computed value |
| Topological polar surface area | 279.7 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 18calc.Computed value |
| Rotatable bonds | 10calc.Computed value |
| Heavy atoms | 52calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 5calc.Computed value |
| Fraction sp3 carbons | 0.07calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Components | 4calc.Computed value |
| Lipinski rule of five | Fails (2 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
c1ccc(N=Nc2ccc3cccc(Nc4ncnc(Nc5ccccc5)n4)c3c2)cc1
5 rings, 32 atoms.
68 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
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RefChem:83526 price
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Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
Regulatory status
Inventories, regulations and trade controls that list this substance
United States
- TSCA inventory (USA)Status: Inactive in US commerce
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code RefChem:83526 is traded under.
Compounds containing an unfused triazine ring (whether or not hydrogenated) in the…
- United States13.5%
- Brazil9.6%
- Germany9.5%
* Partner reported figures, a lower bound.
The HS code shown for RefChem:83526 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
![2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]- chemical structure, C27H22ClN7O11S3, CAS 65277-38-5](/s/YAHBNKULQWWRCQ-UHFFFAOYSA-N.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)azo]naphthalene-2,7-disulphonate chemical structure, C20H12Cl2N6Na2O8S2, CAS 74432-27-2](/s/PWASJKRQGCLICA-UHFFFAOYSA-L.svg)
![2,7-Naphthalenedisulfonic acid, 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]-, sodium salt (1:3) chemical structure, C19H9Cl2N6Na3O10S3, CAS 17752-85-1](/s/YQEHHPFEQLDFCN-UHFFFAOYSA-K.svg)
![Trisodium 5-[[4-chloro-6-(ethylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate chemical structure, C28H21ClN7Na3O10S3, CAS 73816-74-7](/s/KAAYWWJCOOCCSJ-UHFFFAOYSA-K.svg)
![2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]- chemical structure, C26H20ClN7O10S3, CAS 69571-19-3](/s/RSCFBSYAPQOCQT-UHFFFAOYSA-N.svg)
![2-Naphthalenesulfonic acid, 7-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)azo]-, trisodium salt chemical structure, C27H19ClN7Na3O11S3, CAS 12237-01-3](/s/YFIWOVRNIAJHTA-UHFFFAOYSA-K.svg)
Same formula isomers
Different compounds that share this molecular formula
Frequently asked questions
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