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[ CAS No. 89-57-6 ] {[proInfo.proName]}

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Chemical Structure| 89-57-6
Chemical Structure| 89-57-6
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Product Details of [ 89-57-6 ]

CAS No. :89-57-6 MDL No. :MFCD00007877
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KBOPZPXVLCULAV-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :4075
Synonyms :
Mesalamine;5-ASA;MAX-002;AJG-501;Z-206;Asacol;Mesalazine
Chemical Name :5-Amino-2-hydroxybenzoic acid

Calculated chemistry of [ 89-57-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 39.83
TPSA : 83.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.28
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : -0.7
Log Po/w (SILICOS-IT) : 0.02
Consensus Log Po/w : 0.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.68 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -2.68
Solubility : 0.323 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.82
Solubility : 23.1 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 89-57-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Applications of [ 89-57-6 ]

5-Aminosalicylic Acid (CAS: 89-57-6) can be used in the preparation of Sulfasalazine (Azulfidine) (CAS: 599-79-1). Sulfasalazine is indicated for managing inflammatory diseases such as ulcerative colitis and rheumatoid arthritis (RA).

Application In Synthesis of [ 89-57-6 ]

* 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.

  • Downstream synthetic route of [ 89-57-6 ]

[ 89-57-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 89-57-6 ]
  • [ 137-07-5 ]
  • [ 30616-38-7 ]
YieldReaction ConditionsOperation in experiment
77% With polyphopshoric acid; at 180 - 200℃; for 4h; A mixture of 2-aminophenol (0.436g, 4 mmol) and 5-aminosalicylic acid (0.612g, 4 mmol) was stirred in 15 mL PPA at 200 oC for 4 h. Then the reaction mixture was cooled down, and poured into 400 mL cold water to give a yellow precipitate. After filtered, the yellow precipitate was washed by 10% Na2CO3. The obtained crude product was separated by silica gel column chromatography (silica gel, CH2Cl2 as eluent) to get compound 2 (yellow solid, yield 0.702 g, 77%). TLC (CH2Cl2): Rf ? 0.1; m.p.: 188.2~190.0 oC(Lit. 190~190.5 oC [S1]). FT-IR spectrum(KBr pellet, cm-1):3410, 3325, 3051, 2361, 1635, 1597, 1496, 1438,1311, 1275, 1252, 1194, 995, 912, 830, 793, 756, 724, 696, 640; 1H NMR (DMSO-d6, 600 MHz) (ppm): 11.90(s, 1H), 7.97 (d, 1H, J = 7.8 Hz), 7.88 (d, 1H, J = 7.8 Hz), 7.49 (t, 1H, J = 7.8Hz), 7.39 (t, 1H, J = 7.8 Hz), 7.01 (d, 1H, J = 3.0 Hz), 6.95 (d, 1H, J = 8.4Hz), 6.80 (dd, 1H, J1 = 8.4 Hz , J2 = 2.4 Hz); 13CNMR (150 MHz, CDCl3) delta 169.78, 154.96, 151.26, 144.87, 137.30,129.79, 128.32, 125.34, 125.25, 123.38, 120.98, 115.45.
53% With polyphosphoric acid; at 170℃; for 5h; In a general way, the precursors were obtained byreaction of an equimolar amount of 5-aminosalicylicacid (3) (4.0 g, 26.12 mmol) and 2-aminophenol (4)(2.8 g, 26.12 mmol) or 2-aminothiophenol (5) (2.76 mL,26.12 mmol) in polyphosphoric acid (PPA) (60 mL) at170 C for 5 h. The reaction was followed by TLC usingdichloromethane as the eluent. The reaction mixture waspoured onto crushed ice and neutralized with NaHCO3(20%). The precipitate was filtered and dried at 60 oC.The obtained compounds were purified by columnchromatography eluted with dichloromethane.
49% With polyphosphoric acid; at 180℃; for 3h; Compound 2 (2-aminothiophenol, 2 g, 16 mmol), compound 3 (4-amino salicylic acid, 2.45 g, 16 mmol) and polyphosphoric acid (35 mL) were added into a 100 mL round-bottom flask. The mixture was heated to 180 oC and stirred for 3 h, which was turned from colorless to atrovirens. The mixture was poured into a beaker with 30 g ice immediately, and pH was adjustedby NaOH. Compound 4 (1.9 g, 7.84 mmol) was obtained by filtration in 49% yield as green solid.
at 160℃; for 8h; General procedure: HBZ and HBT were synthesized according to the procedure reported by Hein et al. [30]. HBZ was prepared by heating equimolar ratio of 1,2-phenylenediamine (1.08g, 0.01mol) and 5-amino-2-hydroxybenzoic acid (1.37g, 0.01mol) at 160C for 8h in 3.5mL polyphosphoric acid. After the completion of the reaction (as indicated by the TLC analysis of small aliquot) the reaction mixture was quenched in ice and neutralized using 10% Na2CO3 solution. Excess base was removed by washing with ice-cold water. The precipitate was dried overnight and recrystallized in methanol to obtain 4-amino-2-(1H-benzimidazol-2-yl)phenol (HBZ). Similarly, 4-amino-2-(benzothiazol-2-yl)phenol (HBT) was synthesized by using 2-aminothiophenol.

  • 2
  • [ 19935-81-0 ]
  • [ 89-57-6 ]
  • 2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]-benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% Synthesis Example 3 Preparation of 2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]-benzoic acid According to the similar procedure to Synthesis Example 1, by using 5-aminosalicylic acid (500 mg, 3.26 mmole) and 4-nitrophenylethyl bromide (900 mg, 3.92 mmole), 890 mg (50% yield) of 2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]-benzoic acid was obtained as a pale yellow solid. Melting point 234-236 C. Elemental analysis of C15H14N2O5
  • 3
  • [ 696-59-3 ]
  • [ 89-57-6 ]
  • [ 53242-70-9 ]
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