Alternatived Products of [ 6362-79-4 ]
Product Details of [ 6362-79-4 ]
CAS No. : 6362-79-4
MDL No. : MFCD00007495
Formula :
C8 H5 NaO7 S
Boiling Point : -
Linear Structure Formula : -
InChI Key : YXTFRJVQOWZDPP-UHFFFAOYSA-M
M.W :
268.18
Pubchem ID : 23670844
Synonyms :
Calculated chemistry of [ 6362-79-4 ]
Physicochemical Properties
Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.37
TPSA : 140.18 Ų
Pharmacokinetics
GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.13 cm/s
Lipophilicity
Log Po/w (iLOGP) : -12.64
Log Po/w (XLOGP3) : -0.28
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : -0.91
Consensus Log Po/w : -2.46
Druglikeness
Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56
Water Solubility
Log S (ESOL) : -1.39
Solubility : 10.9 mg/ml ; 0.0408 mol/l
Class : Very soluble
Log S (Ali) : -2.2
Solubility : 1.67 mg/ml ; 0.00625 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.5
Solubility : 84.4 mg/ml ; 0.315 mol/l
Class : Soluble
Medicinal Chemistry
PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.16
Application In Synthesis of [ 6362-79-4 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 6362-79-4 ] Downstream synthetic route of [ 6362-79-4 ]
1
[ 22326-31-4 ] [ 6362-79-4 ]
Yield Reaction Conditions Operation in experiment
95.2%
With acetic acid; sodium hydroxide In water at 25 - 106.3℃; for 1 h;
Example 5 NaSIPA in Acetic Acid Water [0058] To a 2000 ml, round-bottom flask is added 691 ,5 grams of acetic acid, 83.5 g of DI water, 72.91 g of sodium hydroxide (50percent in water) and 250 g of HSIPA (94.4percent Assay; 4.4 percent Water; and 0.85percent Strong Acid as H2 S04 ). The batch is heated to reflux (106.3° C) cooled to 25° C and held for one hour. The slurry is filtered on a sintered glass funnel and washed with 2 x 63 g of acetic acid. The product is dried in a 160 to 165° C vacuum oven to give 244.7 grams of off- white solid. NOTE: Water-wet acetic acid can be recovered by distillation and recycled to subsequent batches to provide product with comparable quality and yield, [0059] The product assayed as follows:
140.9 g
With sulfuric acid; sodium hydroxide In water at 100 - 120℃;
The process according to the invention was used to make the sodium salt of 5 sulfoisophthalic acid (NaSIPA). [0067] To a 1000 mL round-bottom flask is added 450 grams of an aqueous HSIPA solution (approximately 29.12percent HSIPA and 29.9percent sulfuric acid). Caustic (NaOH, 50percent, 42.6 grams) was added slowly and the mixture was heated to reflux at about 100 to 120° C. The resulting slurry was cooled to 85° C. Four drops of 35percent hydrogen peroxide were added and the batch was cooled to 25° C., filtered on a sintered glass funnel and washed twice with glacial acetic acid (70 grams for each wash). The product was dried in a 100° C. vacuum oven to give 140.9 grams of white solid. The product assayed as follows:
Reference：
[1] Patent: WO2013/25784, 2013, A2, . Location in patent: Paragraph 0058; 0059
1
cadmium(II) nitrate hexahydrate
[ No CAS ]
[ 143131-66-2 ]
[ 6362-79-4 ]
[Cd3 (1,4-bis(1,2,4-triazol-1-ylmethyl)benzene)4 (5-sulfoisophthalic acid-H3 )2 (H2 O)4 ]*12H2 O
[ No CAS ]
2
cadmium(II) nitrate hexahydrate
[ No CAS ]
[ 143131-66-2 ]
[ 6362-79-4 ]
[Cd3 (1,4-bis(1,2,4-triazol-1-ylmethyl)benzene)2 (5-sulfoisophthalic acid-H3 )2 (H2 O)8 ]*4H2 O
[ No CAS ]
3
[ 1915-42-0 ]
cobalt(II) chloride hexahydrate
[ No CAS ]
[ 6362-79-4 ]
C18 H20 CoN3 O11 S(1-) *Na(1+)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With sodium hydroxide In water at 120℃; for 72h; Sealed tube;
(1) weighing 0.1 mmol (0.0268g) isophthalic acid-5-sulfonic acid sodium salt is dissolved in 5 ml of distilled water, into the solution volume is 25 ml sealed reaction kettle.(2) in the step (1) in the solution obtained by adding 0.2 millimoles (0.008g) sodium hydroxide and 0.1 mmol (0.0171g) double (4-pyridyl) amine.(3) weighing 0.1 mmol (0.0237g) six-hydrated cobalt chloride dissolved in 5 milliliters of distilled water.(4) the step (3) the resulting solution is added to step (2) the resulting solution, the reaction kettle sealing, in the 120 °C constant temperature under 3 days, then slow cooling to room temperature, filter, collect filtrate, static storage, 20 days to obtain red block crystal, the complex single nucleus cobalt.
4
zinc(II) nitrate hexahydrate
[ No CAS ]
[ 6362-79-4 ]
[ 143314-16-3 ]
(1-ethyl-3-methylimidazolium)[Zn(5-sulfoisophthalate)]
[ No CAS ]
5
galium(III) nitrate monohydrate
[ No CAS ]
samarium(III) nitrate hydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Sm(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
33%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Sm2Ga8(shi)8(sip)4(H20)1 0](C3H7NO)1 4(N H4)4(Ga8Sm2(si p)). Yield: 360 mg (33%). Anal. Calcd for C130H178Ga8N26Na2Sm2O76S4: C, 35.86; H, 4.12; N, 8.36; found: C, 36.37; H: 4.43; N: 8.78.
6
europium(III) nitrate hydrate
[ No CAS ]
galium(III) nitrate monohydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Eu(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
29%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Eu2Ga8(shi)8(sip)4(H20)10](C3H7NO)1 4(N H4)4(Ga8Eu2(sip)4). Yield: 320 mg (29%). Anal. Calcd for C130H178Ga8N26Na2Eu2O76S4: C, 35.84; H, 4.12; N, 8.36; found: C,H: 4.38; N: 8.72.
7
neodymium(III) nitrate hydrate
[ No CAS ]
galium(III) nitrate monohydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Nd(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
32%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Nd2Ga8(shi)8(sip)4(H20)10](C3H7NO)14(NH4)4 (Ga8Nd2(sip)4). Yield: 351 mg (32%). Anal. Calcd for C130H178Ga8N26Na2Nd2O76S4: C, 35.97; H, 4.13; N, 8.39; found: C, 36.45; H: 4.45; N: 8.78.
8
gadolinium nitrate hydrate
[ No CAS ]
galium(III) nitrate monohydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Gd(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
34%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Gd2Ga8(shi)8(sip)4(H20)10](C3H7NO) 14(N H4)4(Ga8Gd2(si p)). Yield: 375 mg(34%). Anal. Calcd for C130H178Ga8N26Na2Gd2O76S4: C, 35.75; H, 4.11; N, 8.34; found: C,36.18; H: 4.35; N: 8.74.
9
galium(III) nitrate monohydrate
[ No CAS ]
terbium(III) nitrate hydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Tb(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
34%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Tb2Ga8(shi)8(sip)4(H20)10](C3H7NO)14(NH4)4(Ga8Tb2(sip)4). Yield: 367 mg (34%). Anal. Calcd for C130H178Ga8N26Na2Tb2O76S4: C, 35.72; H, 4.11; N, 8.33; found: C, 36.10; H: 4.35; N: 8.72.
10
dysprosium(III) nitrate hydrate
[ No CAS ]
galium(III) nitrate monohydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Dy(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
31%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Dy2Ga8(shi)8(sip)4(H20)10](C3H7NO)14(NH4)4(Ga8Dy2(sip)4). Yield: 344 mg (31%). Anal. Calcd for C130H178Ga8N26Na2Dy2O76S4: C, 35.67; H, 4.10; N, 8.32; found: C, 36.07; H: 4.39; N: 8.72.
11
holmium(III) nitrate hydrate
[ No CAS ]
galium(III) nitrate monohydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Ho(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
31%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Ho2Ga8(shi)8(sip)4(H20)10](C3H7NO)14(NH4)4(Ga8Ho2(sip)4). Yield: 343 mg (31%). Anal. Calcd for C130H178Ga8N26Na2Ho2O76S4: C, 35.63; H, 4.09; N, 8.31; found: C,35.42; H: 4.32; N: 8.55.
12
galium(III) nitrate monohydrate
[ No CAS ]
erbium nitrate hydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Er(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
28%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Er2Ga8(shi)8(sip)4(H20)1 ] (CH7NO) 14(N H4)4(Ga8Er2(sip)4). Yield: 311 mg (28%). Anal. Calcd for C130H178Ga8N26Na2Er2O76S4: C, 35.59; H, 4.09; N, 8.30; found: C, 35.72; H:4.31; N: 8.50.
13
galium(III) nitrate monohydrate
[ No CAS ]
thulium(III) nitrate hydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Tm(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
30%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Tm2Ga8(shi)8(sip)4(H20)10](C3H7NO)14(NH4)4(Ga8Tm2(sip)4). Yield: 332 mg(30%). Anal. Calcd for C130H178Ga8N26Na2Tm2O76S4: C, 35.56; H, 4.09; N, 8.29; found: C,35.56; H: 4.44; N: 8.51.
14
ytterbium(III) nitrate hydrate
[ No CAS ]
galium(III) nitrate monohydrate
[ No CAS ]
C7 H9 NO3
[ No CAS ]
[ 6362-79-4 ]
[ 1066-33-7 ]
14C3 H7 NO*10H2 O*4H4 N(1+) *2Na(1+) *8C7 H4 NO3 (3-) *8Ga(3+) *2Yb(3+) *4C8 H3 O7 S(3-)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
31%
In N,N-dimethyl-formamide;
H3shi (306.3 mg, 2.0 mmol), Ln(NO3)3xH2O (0.50 mmol), Ga(NO3)3xH2O (511 .5 mg, 2.0 mmol), and 5-sulfoisophthalic acid sodium salt (268.2 mg, 1 .0 mmol) were dissolved in18 mL DMF. Ammonium bicarbonate (632.5 mg, 8.0 mmol) was added to the solution andstirred overnight. The solution was filtered. Slow evaporation of the solution yielded crystalline compound after 1 month. [Na2Yb2Ga8(shi)8(sip)4(H20)10](C3H7NO)1 4(N H4)4(Ga8Yb2(sip)4). Yield: 337 mg (31%). Anal. Calcd for C130H178Ga8N26Na2Yb2O76S4: C, 35.49; H, 4.08; N, 8.28; found: C, 35.52; H: 4.40; N: 8.56.
15
[ 855766-92-6 ]
[ 64-18-6 ]
copper(II) perchlorate hexahydrate
[ No CAS ]
[ 7732-18-5 ]
[ 6362-79-4 ]
[Cu2 (5-sulfoisophthalate)(4,4’-bis (imidazolyl)biphenyl)2 (HCOO)]*3H2 O
[ No CAS ]
Yield Reaction Conditions Operation in experiment
48%
In N,N-dimethyl acetamide; at 100℃; for 72h;Sealed tube;
A mixture of 5-sulfoisophthalic acid sodium salt (5.5mg, 0.025mmol), 4,4'-<strong>[855766-92-6]bibp</strong> (8.0mg, 0.05mmol) and Cu(ClO4)26H2O(32 mg, 0.10mmol) was dissolved in DMA(2 mL), H2O (4 mL) and six drops of formic acid in a screw capped vial. The vessel was sealed, and the mixture was heated to 100 C and held at that temperature for 72 h. By slow cooling of the reaction mixture to room temperature, blue block crystals of CTGU-22 that were fit for crystal X-ray analysis were obtained in were obtained in 48% yield. Elemental analysis (%): Anal. calcd. for C45H38Cu2N8O12S: C, 51.87; H, 3.68; N, 10.75. Found: C, 52.15; H, 3.75; N, 10.97.
Chemistry
Pharmaceutical Intermediates
Inhibitors/Agonists
Material Science
For Research Only
110K+ Compounds
Competitive Price
1-2 Day Shipping
