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CAS No.: | 134-47-4 |
---|---|
Name: | 6,6'-Ureylene-bis(1-naphthol-3-sulfonic acid) |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C21H16N2O9S2 |
Molecular Weight: | 504.498 |
Synonyms: | 1-Naphthol-3-sulfonicacid, 6,6'-ureylenebis- (6CI);2-Naphthalenesulfonic acid, 7,7'-ureylenebis[4-hydroxy-(8CI);6,6'-Ureylenebis(1-naphthol-3-sulfonic acid);Carbonyl J;I AcidUrea;J acid urea;N,N'-Bis(5-hydroxy-7-sulfo-2-naphthyl)urea;NSC 1699;NSC 45174;UreaJ Acid;Scarlet Acid; |
EINECS: | 205-142-9 |
Density: | 1.798 g/cm3 |
Melting Point: | 86-88°C |
Appearance: | dry grey-white powder |
PSA: | 207.09000 |
LogP: | 5.84920 |
bis(trichloromethyl) carbonate
1-hydroxy-6-amino-3-naphthalenesulfonic acid
AMI-1
Conditions | Yield |
---|---|
With sodium hydroxide at 60℃; for 6h; pH=7 - 8; | 90% |
Conditions | Yield |
---|---|
With sodium carbonate |
Conditions | Yield |
---|---|
Multistep reaction; |
AMI-1
Conditions | Yield |
---|---|
Stage #1: 3-aminobenzoic acid ethyl ester With sulfuric acid; sodium nitrite Diazotization; Stage #2: AMI-1 With sodium carbonate at 20℃; pH=9; azo coupling; |
Conditions | Yield |
---|---|
Stage #1: 4-amino-2,3,5,6-tetrafluorobenzoic acid With sulfuric acid; sodium nitrite Diazotization; Stage #2: AMI-1 With sodium carbonate at 20℃; pH=9; azo coupling; |
Conditions | Yield |
---|---|
Stage #1: 2,4-dibromo-aniline With sulfuric acid; sodium nitrite Diazotization; Stage #2: AMI-1 With sodium carbonate at 20℃; pH=9; azo coupling; |
Conditions | Yield |
---|---|
Stage #1: 3-(4-aminophenyl)propionic acid With sulfuric acid; sodium nitrite Diazotization; Stage #2: AMI-1 With sodium carbonate at 20℃; pH=9; azo coupling; |
Conditions | Yield |
---|---|
Stage #1: 4-amino 3-methylbenzoic acid With sulfuric acid; sodium nitrite Diazotization; Stage #2: AMI-1 With sodium carbonate at 20℃; pH=9; azo coupling; |
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The IUPAC name of 6,6'-Ureylene-bis(1-naphthol-3-sulfonic acid) is 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid. With the CAS registry number 134-47-4 and EINECS 205-142-9, it is also named as 7,7'-(Carbonyldiimino)bis(4-hydroxy-2-naphthalenesulfonic acid). The product's category is Intermediates of Dyes and Pigments.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.94; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.44; (4)ACD/LogD (pH 7.4): -6.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 145.51 Å2; (13)Index of Refraction: 1.822; (14)Molar Refractivity: 122.38 cm3; (15)Molar Volume: 280.5 cm3; (16)Polarizability: 48.51×10-24 cm3; (17)Surface Tension: 110.3 dyne/cm; (18)Rotatable Bond Count: 4; (19)Tautomer Count: 43; (20)Exact Mass: 504.029722; (21)MonoIsotopic Mass: 504.029722; (22)Topological Polar Surface Area: 207; (23)Heavy Atom Count: 34; (24)Complexity: 886.
Uses of 6,6'-Ureylene-bis(1-naphthol-3-sulfonic acid): It is used as intermediate of azo dyes. And it is also used to produce Direct Orange S, Direct Fast Scarlet 4BS.
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(O)c2cc1cc(ccc1c(O)c2)NC(=O)Nc3ccc4c(c3)cc(cc4O)S(=O)(=O)O
2. InChI:InChI=1/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
3. InChIKey:PCGISRHGYLRXSR-UHFFFAOYAI
4. Std. InChI:InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
5. Std. InChIKey:PCGISRHGYLRXSR-UHFFFAOYSA-N