4,4'-Dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid)
Basic information
- CAS
134-47-4- Standard SMILES
O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1- InChIKey
PCGISRHGYLRXSR-UHFFFAOYSA-N- Molecular formula
- C21H16N2O9S2
- Average molar mass
- 504.5 g/mol
- Monoisotopic mass
- 504.02972244
Names & identifiers
- Preferred name
- 4,4'-Dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid)
- IUPAC
- 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
- English name
- 6,6'-Ureylene-bis(1-naphthol-3-sulfonic acid)
- Molecular formula
- C21H16N2O9S2
- Molecular weight
- 504.49
Names & synonyms
7,7'-(carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]4,4'-Dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid)2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis(4-hydroxy-2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-7,7'-(Carbonyldiimino)bis(4-hydroxy-2-naphthalenesulfonic acid)RefChem:506651205-142-9134-47-47,7'-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid)J Acid ureaUrea J AcidCarbonyl J Acid
Show more names
H)-dionephosgenated-bicarbazoleAMI-1,freeacid-tetrasulfonic AcidJ ACID UREA, FREE ACIDScarletacidlowsodiumsalt-Tetrabromo bisphenol a 99+%-Methylenebis-1,3-benzodioxol-5-ol
6,6'-Ureylene-bis(1-naphthol-3-sulfonic acid)AMI-1 free acidAMI-1I Acid UreaAMI-1 (free acid)MFCD000357154-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acidCHEMBL221047
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 886
Experimental & physicochemical properties
Physical DescriptionDry Powder
Physicochemical properties
- Density
- 1.798 · 1.798±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 83.33 mg/mL · DMSO: 83.33 mg/mL (165.18 mM)
- pka
- -0.17 · -0.17±0.40(Predicted)
- form
- Solid
- color
- Light brown to brown
- CAS DataBase Reference
- 134 · 134-47-4(CAS DataBase Reference)
- FDA UNII
- 2 QJN9485J7 · 2QJN9485J7
- EPA Substance Registry System
- 7 · 7,7'-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid] (134-47-4)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 334 · H334
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.4% (111 of 114) of all reports.
Not Classified
Aggregated GHS information provided per 114 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-
2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 4,4'-dihydroxy-7,7'-ureylenedi(naphthalene-2-sulphonic acid) (EC: 205-142-9)
2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Hazard statements
- H334
- REACH Registrations
- Active
- Precautionary statements
- P261-P285-P304+P341-P342+P311-P403-P501c
Chemistry & industry
Uses & manufacturing
U.S. Production2020: 38,095 lb
Industry UsesIntermediate
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
2-Naphthalenesulfonic acid, 7,7'-(carbonyldiimino)bis[4-hydroxy-: ACTIVE
Applications
Uses7,7''-(Carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonic acid) (cas# 134-47-4) is a pharmacologically active compound capable of selective nonbisphosphonate inhibition of human geranylgeranyl diphosphate synthase, and inhibition of shikimate dehydrogenase and shikimate kinase in shikimate pathway of Helicobacter pylori.
Preparation methods
Preparation7,7' -Urylenebis(4-hydroxynaphthalene-2- sulfonic acid) [134-47-4] , J acid urea, carbonyl J acid, is produced by reacting the sodium salt of J acid with phosgene in aqueous solution at 30℃ and maintaining alkalinity with sodium carbonate. After being heated to 80℃, the product is salted out with sodium chloride (yield ca. 100 %). It is used to produce C.I. Direct Orange 26; C.I. Direct Reds 4, 14, 23, and 80; and C.I. Direct Brown 112.
Upstream & downstream products
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