Home Cart 0 Sign in  

[ CAS No. 122640-83-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122640-83-9
Chemical Structure| 122640-83-9
Structure of 122640-83-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 122640-83-9 ]

Related Doc. of [ 122640-83-9 ]

Alternatived Products of [ 122640-83-9 ]

Product Details of [ 122640-83-9 ]

CAS No. :122640-83-9 MDL No. :MFCD23134595
Formula : C16H18O6 Boiling Point : -
Linear Structure Formula :- InChI Key :SNHKMHUMILUWSJ-UHFFFAOYSA-N
M.W : 306.31 Pubchem ID :11077626
Synonyms :

Calculated chemistry of [ 122640-83-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.54
TPSA : 86.74 Ų

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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.676 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.312 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 3.39 mg/ml ; 0.0111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.81

Safety of [ 122640-83-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122640-83-9 ]

* 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 [ 122640-83-9 ]

[ 122640-83-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 122640-83-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Stage #1: dicyclohexyl-3,4,3’,4’-tetracarboxylic dianhydride With ammonia In DMF (N,N-dimethyl-formamide) at 0 - 20℃; for 3h; Stage #2: With hydrogenchloride In water for 0.5h; 2 Example 2; Production of dicarbamoylbicyclohexyldicarboxylic acid (compound represented by general formula (9), wherein one of R1 and R2 is a carboxyl group, and the other is a carbamoyl group; one of R3 and R4 is a carboxyl group, and the other is a carbamoyl group; and B is a single bond.) Ammonia gas was introduced into a suspension of 3.1 g of bicyclohexyl-3,3',4,4'-tetracarboxylic dianhydride in N,N-dimethylformamide (20 g) for 30 minutes while cooling with ice. Stirring was performed for 30 minutes at the same temperature and for another 2 hours at room temperature. After cooling with ice, the precipitate was removed by filtration, and 12 g of 1 mol/L hydrochloric acid was added thereto, followed by stirring for 30 minutes. The solid obtained by filtration was washed with water and methanol, followed by drying under reduced pressure. The intended substance (2.03 g) was thereby obtained as white crystals.1H NMR(DMSO-d6)δ0.88-1.22(4H,m), 1.35-1.65(6H,m), 1.70-1.93(2H,m), 1.95-2.12(2H,m), 2.12-2.26(2H,m), 2.96(2H,s), 6.70-6.94(2H,m), 7.09(2H,s), 12.07(2H,s). Melting point: 225°C
  • 2
  • [ CAS Unavailable ]
  • [ 122640-83-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
for 3h; Reflux; To the reaction vessel, 1.58 g (5.16 mmol) of BPDA-H, 0.92 g (10.32 mmol) of 2-amino-1-butanol and 10 ml of EDM were added and refluxed for 3 hours. After completion of the reaction, water generated by EDM and reaction was removed. Subsequently, 20 ml of methyl ethyl ketone, 0.01 g (0.01 mmol) of dibutyltin dilaurate and 0.01 g (0.10 mmol) of 4-methoxyphenol were mixed in the reaction vessel. To this was added dropwise 1.76 g (12.45 mmol) of 2-isocyanatoethyl acrylate. After completion of the dropwise addition, the mixture was stirred at 45 °C. for 2 hours. After the reaction, in order to react excess 2-isocyanatoethyl acrylate, 2 ml of methanol was poured into the reaction solution and the mixture was stirred on an ice bath for 30 minutes. After stirring, the solvent was removed to obtain 4.37 g of acrylic imide 6.
  • 3
  • dicyclohexyl-3,4,3’,4’-tetracarboxylic dianhydride [ No CAS ]
  • [ 341-58-2 ]
  • dodecahydro-2,2'-bis(2,2'-bis(trifluoromethyl)-4'-amino-1,1'-biphenyl-4-yl)-[5,5'-bi-1H-isoindole]-1,1',3,3'(2H.2'H)-tetrone [ No CAS ]
YieldReaction ConditionsOperation in experiment
8.92 g In 1-methyl-pyrrolidin-2-one; at 220℃; for 1h;Inert atmosphere; A mixture of 2,2'- bis(trifluoromethyl)benzidine (52.27 g, 163.24 mmole, 10 equivalents), dicyclohexyl-3, 4, 3?, 4?-tetracarboxylic dianhydride (5 g , 16.32 mmole) and N-methylpyrrolidinone (5 ml) was heated at 220C under intert atmosphere for 1 hour and then in vacuum at the same temeperature for 1 hour. The mixture cooled down, dissolved in ethyl acetate, absorbed onto celite and subjected to chromatography purification on silica gel using gradient eluation with mixtures of hexanes and ethyl acetate. Fractions containing pure product combined, eluent evaporated using rotary evaporator the residue dried in vacuum at 150C to give 8.92 g of compound 15. 1H-NMR (DMSO-de, 500 MHz): 0.99 (br s, 2H), 1.32 (br. s, 4H), 1.61 -1.63 (m, 4H), 1 .97-2.04 (m, 2H), 2.14-2.17 (m, 2H), 2.99-3.05 (m, 2H), 3.22-3.26 (m, (0723) 2H), 5.71 (s, 4H), 6.79 (dd, 2H, J1 = 9 Hz, J2 = 2 Hz), 6.96-6.97 (m, 4H), 7.42 (d, 2H, J = 8 Hz), 7.61 (d, 2H, J = 8 Hz), 7.78 (s, 2H). 13C-NMR (DMSO-de, 125 MHz): 179.0, 178.4, 149.5, 138.1 , 133.6, 132.64, 132.57, 132.55, 130.1 , 128.3, 125.7, 123.5, 122.3, 120.0, 1 16.2, 1 10.67, 1 10.63, (0724) 1 10.59, 29.34, 29.25, 25.52, 21 .69, 21 .66. 19F-NMR (DMSO-de, 470 MHz): 57.25, 57.22, 57.06, 57.04.
Same Skeleton Products
Historical Records