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[ CAS No. 641-70-3 ] {[proInfo.proName]}

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Chemical Structure| 641-70-3
Chemical Structure| 641-70-3
Structure of 641-70-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 641-70-3 ]

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Product Details of [ 641-70-3 ]

CAS No. :641-70-3 MDL No. :MFCD00005921
Formula : C8H3NO5 Boiling Point : -
Linear Structure Formula :O2NC6H3(C2O3) InChI Key :ROFZMKDROVBLNY-UHFFFAOYSA-N
M.W : 193.11 Pubchem ID :21631
Synonyms :

Calculated chemistry of [ 641-70-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.01
TPSA : 89.19 ?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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.37
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : -0.34
Consensus Log Po/w : 0.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.96 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -2.59
Solubility : 0.5 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.72 mg/ml ; 0.0141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 641-70-3 ]

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:

Application In Synthesis of [ 641-70-3 ]

* 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 [ 641-70-3 ]

[ 641-70-3 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 1454-85-9 ]
  • [ 641-70-3 ]
  • 3-nitro-phthalic acid-2-heptadecyl ester [ No CAS ]
  • 2
  • [ 641-70-3 ]
  • [ 117-21-5 ]
  • 3
  • [ 641-70-3 ]
  • [ 13365-26-9 ]
  • 4
  • [ 253168-94-4 ]
  • [ 641-70-3 ]
  • 2-[1-(3-Ethoxy-4methoxyphenyl)-2-methylsunylethyl]-4nitroisoindoline-1,3-dione [ No CAS ]
  • 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methyl-sulfonylethyl]-4-nitroisoindoline-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% In acetic acid; EXAMPLE 8 2-[1-(3-Ethoxy-4methoxyphenyl)-2-methylsunylethyl]-4nitroisoindoline-1,3-dione A stirred solution 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethylamine (640 mg, 2.34 mmol) and 3-nitrophthalic anhydride (460 mg, 2.34 mmol) in acetic acid (10 mL) was heated at reflux for 15 h. The solvent was removed in vacuo to yield an oil. Chromatography of the resulting oil yielded 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindoline-1,3-dione as a yellow solid (850 mg, 81% yield): mp, 110.0-114.0 C.; 1 H NMR (CDCl3); delta 1.47 (t, J=7.0 Hz, 3H, CH3), 2.90 (s, 3H, CH3), 3.71 (dd, J=4.3, 14.4 Hz, 1H, CHH), 3.85 (s, 3H, CH3), 4.10 (q, J=7.0 Hz, 2H, CH2), 4.58 (dd, J=10.7, 14.4 Hz, 1H, CHH), 5.93 (dd, J=4.2, 10.7 Hz, 1H, NCH), 6.84 (d, J=8.8 Hz, 1H, Ar), 7.11-7.15 (m, 2H, Ar), 7.89 (t, J=7.8 Hz, 1H, Ar), 8.08-8.13 (m, 2H, Ar); 13 C NMR (CDCl3) delta 14.67, 41.56, 49.19, 53.97, 55.96, 64.56, 111.52, 112.51, 120.62, 123.44, 127.35, 128.65, 128.84, 133.73, 135.48, 145.24, 148.68, 149.92, 162.53, 165.33; Anal Calcd for C20 H20 NO8 S: C, 53.57; H, 4.50; N, 6.23. Found: C, 53.54; H, 4.28; N, 6.32
  • 5
  • [ 824-72-6 ]
  • Phenyltrichlorophosphonium hexachlorophosphide [ No CAS ]
  • [ 641-70-3 ]
  • [ 117-21-5 ]
YieldReaction ConditionsOperation in experiment
81 wt.% With sodium hydroxide; B. 3-Nitrophthalic Anhydride Phenyltrichlorophosphonium hexachlorophosphide (4 g, 8.8 mM) was added to phenylphosphonic dichloride (10 ml). To this solutoin, 3 nitrophthalic anhydride (1.7 g, 8.8 mM) was added. The reaction mixture was heated to 170 C. for 12 hours, then cooled to room temperature and poured onto ice. After neutralizing with 50% aqueous sodium hydroxide, the reaction was extracted with ethyl acetate. The combined ethyl acetate extracts were washed with brine, dried over magnesium sulfate, and concentrated in vacuo to give 3-chlorophthalic anhydride (1.3 g, 81 wt. % yield) as a tan solid.
  • 6
  • [ 6789-94-2 ]
  • [ 641-70-3 ]
  • [ 759402-28-3 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 5 1-Ethyl-3-(3-nitrophthalimido)piperidine 3-Nitrophthalic anhydride (0.01 moles) and 3-amino-1-ethylpiperidine (0.01 moles) are reacted in a similar manner to that described in Example 4 to give the title compound in the form of the hydrochloride. Melting Point: >300 C.
  • 7
  • [ 67-56-1 ]
  • [ 641-70-3 ]
  • [ 13365-26-9 ]
YieldReaction ConditionsOperation in experiment
71% With sulfuric acid; In neat (no solvent); for 16h;Reflux; (2) Synthesis of dimethyl 3-nitrophthalate (compound 3) 3-Nitrophthalic anhydride (15 g, 77.7 mmol) from step (1) was dissolved in 200 mL of methanol and 5 mL of concentrated sulfuric acid was added. The mixture was heated to reflux for 16 hours. After cooled to room temperature, the reaction mixture was poured into ice water. The mixture was then filtered, and the resulted solid was washed with water and dried to give compound 3 (13.1 g, 71%).
65% With sulfuric acid; for 16h;Heating / reflux; Preparation of 3-nitro-phthalic Acid Dimethyl Ester, 2 To a stirred solution of 4-nitro-isobenzofuran-1,3-dione (150 g, 0.78 mol), 1, in 2 L of MeOH was added 50 mL of concentrated sulfuric acid. The reaction was heated to reflux for 16 hours. The mixture solution was cooled to room temperature and then poured into 3 L of ice water and resulted in a heavy white precipitate. This was triturated for 15 minutes and the precipitated was filtered off and the solid was washed with water thoroughly and dried to afford 120 g of 3-nitro-phthalic acid dimethyl ester, 2, as a white solid (65%). 1H NMR (300 MHz, DMSO-d6): 8.54 (d, J=7.25 Hz, 1H), 8.42 (d, J=7.82 Hz, 1H), 7.98 (t, J=8.20 Hz, 1H), 3.99 (s, 3H), 3.98 (s, 3H). 13C NMR: 52.03, 52.29, 111.02, 115.67, 119.08, 131.80, 133.68, 148.80, 167.64, 168.63.
With biocarbon material loaded with sulfonated polyaniline; In methanol; at 20℃; for 10h; (1) 3-nitrophthalic anhydride (3 mmol) was dissolved in methanol (15 mL). Add product B (6 mg), stir the reaction for 10 hours at room temperature, TLC detects the disappearance of 3-nitrophthalic anhydride and recovers product B by filtration.Concentrated under reduced pressure, Drying in vacuo gave dimethyl 3-nitrophthalate (687 mg, yield 95.7%, HPLC purity 96.0%).
  • 8
  • [ 253168-94-4 ]
  • [ 641-70-3 ]
  • 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methyl-sulfonylethyl]-4-nitroisoindoline-1,3-dione [ No CAS ]
  • 9
  • [ 641-70-3 ]
  • [ 74-88-4 ]
  • [ 13365-26-9 ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydrogencarbonate; In methanol; for 5h;Reflux; Weigh 1g of 3-nitrophthalic anhydride in methanol solution, stir at room temperature for 2h, then add 750mg NaHCO3 (1.5eq), slowly add methanol solution of CH3I (2.2eq) dropwise, transfer to 70 C and reflux for 3h, The reaction was detected by TLC. After the reaction was completed, the methanol was quenched and evaporated, extracted three times with ethyl acetate, and extracted once with saturated brine. The organic layers were combined, dried over anhydrous magnesium sulfate, filtered with suction, concentrated under reduced pressure, and then subjected to column chromatography Purification method to obtain intermediate 1, yield 90%.
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