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[ CAS No. 1738-82-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1738-82-5
Chemical Structure| 1738-82-5
Structure of 1738-82-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1738-82-5 ]

CAS No. :1738-82-5 MDL No. :MFCD00050678
Formula : C18H22N2O6S Boiling Point : -
Linear Structure Formula :- InChI Key :RWBJLSORGVEMHA-UHFFFAOYSA-N
M.W : 394.44 Pubchem ID :337780
Synonyms :

Calculated chemistry of [ 1738-82-5 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 8
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 98.9
TPSA : 144.17 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : -1.2
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 18.4 mg/ml ; 0.0467 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 18.3 mg/ml ; 0.0464 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.443 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.82

Safety of [ 1738-82-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1738-82-5 ]

* 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 [ 1738-82-5 ]

[ 1738-82-5 ] Synthesis Path-Downstream   1~38

  • 1
  • [ 1738-82-5 ]
  • Diazoacetylglycin-benzylester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; sodium nitrite
  • 2
  • [ 15387-45-8 ]
  • [ 1738-82-5 ]
  • [ 84983-78-8 ]
YieldReaction ConditionsOperation in experiment
60% With triethylamine In N,N-dimethyl-formamide for 24h; Ambient temperature;
  • 3
  • [ 1738-82-5 ]
  • [ 28310-65-8 ]
  • [ 31953-81-8 ]
YieldReaction ConditionsOperation in experiment
70% With triethylamine In N,N-dimethyl-formamide Ambient temperature;
  • 4
  • [ 1738-82-5 ]
  • [ 112613-15-7 ]
  • [ 112613-27-1 ]
YieldReaction ConditionsOperation in experiment
65% With 1-hydroxy-pyrrolidine-2,5-dione; triethylamine; dicyclohexyl-carbodiimide In dichloromethane for 15h;
  • 5
  • [ 108-30-5 ]
  • [ 1738-82-5 ]
  • [ 71145-35-2 ]
YieldReaction ConditionsOperation in experiment
84% Stage #1: glycylglycine benzyl ester p-toluene sulfonate salt With triethylamine In dichloromethane at 20℃; for 0.166667h; Stage #2: succinic acid anhydride In dichloromethane for 24h;
With triethylamine In chloroform
  • 6
  • [ 55027-83-3 ]
  • [ 1738-82-5 ]
  • N-2-p-Tolylsulfonyl-ethoxycarbonyl-glycyl-glycin-benzylester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine
  • 7
  • [ 5893-07-2 ]
  • [ 1738-82-5 ]
  • [ 17293-97-9 ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide 1.) DMF, 4 deg C, 2 h, 2.) DMF, 4 deg C, 15 h; Yield given. Multistep reaction;
  • 8
  • [ 76378-71-7 ]
  • [ 1738-82-5 ]
  • [ 173723-57-4 ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide 1.) DMF, 4 deg C, 2 h, 2.) DMF, 4 deg C, 15 h; Yield given. Multistep reaction;
  • 9
  • [ 1170-76-9 ]
  • [ 1738-82-5 ]
  • [ 538-75-0 ]
  • [ 2387-23-7 ]
  • N-benzyloxycarbonylglycylphenylalaninylglycylglycine benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With 1-hydroxy-pyrrolidine-2,5-dione; triethylamine In dichloromethane; N,N-dimethyl-formamide at 20℃;
  • 10
  • [ 1738-82-5 ]
  • [ 71989-26-9 ]
  • [ 255851-82-2 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 3h;
  • 11
  • [ 39061-59-1 ]
  • [ 1738-82-5 ]
  • [ 446235-34-3 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine In <i>tert</i>-butyl alcohol
  • 13
  • [ 1738-82-5 ]
  • <i>N</i>-[(<i>tert</i>-butoxycarbonylmethyl-carbamoyl)-methyl]-succinamic acid [ No CAS ]
  • [ 804483-32-7 ]
YieldReaction ConditionsOperation in experiment
8.84 g With triethylamine In N,N-dimethyl-formamide at 20℃; for 48h;
  • 14
  • Boc-Asn(GlcNAc)-OH [ No CAS ]
  • [ 1738-82-5 ]
  • {2-[3-((2R,3R,4R,5S,6R)-3-Acetylamino-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylcarbamoyl)-2-tert-butoxycarbonylamino-propionylamino]-acetylamino}-acetic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; benzotriazol-1-ol; diisopropyl-carbodiimide In N,N-dimethyl-formamide at 24℃; for 4.5h;
  • 15
  • [ 15761-39-4 ]
  • [ 1738-82-5 ]
  • [ 31953-81-8 ]
YieldReaction ConditionsOperation in experiment
93% With 1-hydroxybenzotriazol-hydrate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃; for 49h;
92% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane
  • 16
  • [ 1738-82-5 ]
  • [ 154269-28-0 ]
  • [ 562076-70-4 ]
YieldReaction ConditionsOperation in experiment
94% Stage #1: dioctadecylcarbamoylmethoxyacetic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.5h; Stage #2: glycylglycine benzyl ester p-toluene sulfonate salt With triethylamine In dichloromethane at 20℃;
  • 17
  • [ 1738-82-5 ]
  • [ 42492-65-9 ]
  • [ 874305-98-3 ]
YieldReaction ConditionsOperation in experiment
0.37 g With 4-methyl-morpholine; 1-hydroxybenzotriazol-hydrate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 48h;
  • 18
  • [ 1738-82-5 ]
  • [ 290309-79-4 ]
  • [ 874305-95-0 ]
YieldReaction ConditionsOperation in experiment
82% Stage #1: dipropylcarbamoylmethoxyacetic acid With 1-hydroxybenzotriazol-hydrate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; Stage #2: glycylglycine benzyl ester p-toluene sulfonate salt With 4-methyl-morpholine In dichloromethane at 20℃;
  • 19
  • [ 30735-20-7 ]
  • [ 1738-82-5 ]
  • C24H28N4O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxy-pyrrolidine-2,5-dione; triethylamine; dicyclohexyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide at 20℃;
  • 20
  • [ 139504-39-5 ]
  • [ 1738-82-5 ]
  • C49H89N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% Stage #1: dioctadecylaminoacetic acid With benzotriazol-1-ol; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate In dichloromethane at 20℃; for 0.5h; Stage #2: glycylglycine benzyl ester p-toluene sulfonate salt With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 48h; Further stages.;
  • 21
  • [ 1738-82-5 ]
  • [ 684641-83-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 93 percent / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; Et3N / CH2Cl2 / 49 h / 0 - 20 °C 2: HCl / dioxane / 1 h / 5 °C
  • 22
  • [ 1738-82-5 ]
  • C13H15(2)H2N3O4*ClH [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 0.37 g / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; NMM / CH2Cl2 / 48 h / 20 °C 2: aq. HCl / dioxane / 0.5 h / 5 °C
  • 23
  • [ 1738-82-5 ]
  • [ 874306-00-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 0.37 g / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; NMM / CH2Cl2 / 48 h / 20 °C 2: aq. HCl / dioxane / 0.5 h / 5 °C 3: 42 percent / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; NMM / CH2Cl2 / 20 °C
  • 24
  • [ 1738-82-5 ]
  • C18H22(2)H2N4O5*ClH [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 0.37 g / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; NMM / CH2Cl2 / 48 h / 20 °C 2: aq. HCl / dioxane / 0.5 h / 5 °C 3: 42 percent / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; NMM / CH2Cl2 / 20 °C 4: HCl / dioxane / 0.5 h / 5 °C
  • 25
  • [ 1738-82-5 ]
  • [2-(2-[1-(2-{2-[2-(2-dipropylcarbamoylmethoxyacetylamino)acetylamino]acetylamino}acetyl)pyrrolidine-2-carbonyl]amino}dideuterioacetylamino)acetylamino]acetic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: 0.37 g / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; NMM / CH2Cl2 / 48 h / 20 °C 2.1: aq. HCl / dioxane / 0.5 h / 5 °C 3.1: 42 percent / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; NMM / CH2Cl2 / 20 °C 4.1: HCl / dioxane / 0.5 h / 5 °C 5.1: PyBroP; 1-hydroxybenzotriazole / CH2Cl2 / 0.5 h 5.2: 80 percent / DIEA / CH2Cl2 / 48 h / 20 °C
  • 26
  • [ 1738-82-5 ]
  • {2-[(1-{2-[2-(2-dioctadecylcarbamoylmethoxyacetylamino)acetylamino]acetyl}pyrrolidine-2-carbonyl)amino]acetylamino}acetic acid benzyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 93 percent / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; Et3N / CH2Cl2 / 49 h / 0 - 20 °C 2: HCl / dioxane / 1 h / 5 °C 3: 76 percent / 1-hydroxybenzotriazole hydrate; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; DIEA / CH2Cl2 / 48 h / 20 °C
  • 27
  • [ 1738-82-5 ]
  • [ 807344-32-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / CH2Cl2 / 0.17 h / 20 °C 1.2: 84 percent / CH2Cl2 / 24 h 2.1: DCC; HOBt / dimethylformamide / 0.17 h / 20 °C 2.2: 88 percent / dimethylformamide / 24 h / 20 °C
  • 28
  • [ 1738-82-5 ]
  • [ 128404-17-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 60 percent / Et3N / dimethylformamide / 24 h / Ambient temperature 2: 1.) CF3COOH, 2.) diphenylphosphoryl azide, N-ethylmorpholine / 1.) CH2Cl2, 0 deg C, 2.) DMF, 0 deg C, then RT
  • 29
  • [ 1738-82-5 ]
  • [ 128404-16-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / Et3N / dimethylformamide / Ambient temperature 2: 1.) CF3COOH, 2.) diphenylphosphoryl azide, N-ethylmorpholine / 1.) CH2Cl2, 0 deg C, 2.) DMF, 0 deg C, then RT
  • 30
  • [ 1738-82-5 ]
  • [ 128404-15-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 60 percent / Et3N / dimethylformamide / 24 h / Ambient temperature 2: 1.) CF3COOH, 2.) diphenylphosphoryl azide, N-ethylmorpholine / 1.) CH2Cl2, 0 deg C, 40 min, 2.) DMF, 0 deg C, 1h, then RT, 20h
  • 31
  • C33H29F2NO6 [ No CAS ]
  • [ 1738-82-5 ]
  • C30H29F2N3O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: C33H29F2NO6; glycylglycine benzyl ester p-toluene sulfonate salt With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine Stage #2: With hydrogen In the scheme shown below an amino acid containing compound is described. Coupling of 105A with benzyl glycyl glycinate tosylate in the presence of triethylamine and EDCI to provide the corresponding amide that is deprotected by hydrogenation over palladium on carbon to give the desired product 109A. EPO
  • 32
  • C26H24FNO5 [ No CAS ]
  • [ 1738-82-5 ]
  • C30H30FN3O7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: C26H24FNO5; glycylglycine benzyl ester p-toluene sulfonate salt With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine Stage #2: With hydrogen In the scheme shown below an amino acid containing compound is described. Coupling of 117A with benzyl glycyl glycinate tosylate in the presence of triethylamine and EDCI to provide the corresponding amide that is deprotected by hydrogenation over palladium on carbon to give the desired product 121A.
  • 33
  • C33H30FNO6 [ No CAS ]
  • [ 1738-82-5 ]
  • C30H30FN3O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: C33H30FNO6; glycylglycine benzyl ester p-toluene sulfonate salt With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine Stage #2: With hydrogen In the scheme shown below an amino acid containing compound is described. Coupling of 127A with benzyl glycyl glycinate tosylate in the presence of triethylamine and EDCI to provide the corresponding amide that is deprotected by hydrogenation over palladium on carbon to give the desired product 131A.
  • 34
  • carbonyl(pentamethylcyclopentadienyl)cobalt diiodide [ No CAS ]
  • [ 1738-82-5 ]
  • {(η5-C5Me5)CoI(glycylglycinebenzylester)}I [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With KOH In methanol byproducts: potassium chloride; under Ar, stirred for 15 h; centrifuged, evapd. to dryness in vac., residue stirred in CH2Cl2, KCl sepd. by centrifugation, addn. of pentane with stirring, ppt. isolated, dried in vac. at 80°C for several days; elem. anal.;
  • 35
  • dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer [ No CAS ]
  • [ 124-41-4 ]
  • [ 1738-82-5 ]
  • (η5-C5Me5)RhCl(glycylglycinebenzylester(1-)) [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% In methanol byproducts: NaCl; under Ar, dropwise addn. of 4 equivalents NaOMe-soln. to Rh-compd. and 2 equivalents of ligand in methanol, stirred for 15 min at room temp.; evapd. in vac., residue taken up in CH2Cl2, centrifuged (NaCl), crystd. (CH2Cl2/hexane), dried (2 h, 60°C); elem. anal.;
  • 36
  • C41H45N7O7S [ No CAS ]
  • [ 1738-82-5 ]
  • [ 1386433-20-0 ]
YieldReaction ConditionsOperation in experiment
2.71 g With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere;
  • 37
  • [ 1312540-75-2 ]
  • [ 1738-82-5 ]
  • [ 1616761-77-3 ]
YieldReaction ConditionsOperation in experiment
549 mg Stage #1: glycylglycine benzyl ester p-toluene sulfonate salt With triethylamine In dichloromethane at 20℃; for 0.166667h; Stage #2: 3-(1-nitro-2-phenylethylidene)oxetane In dichloromethane at -78 - 20℃;
  • 38
  • [ 1738-82-5 ]
  • [ 57513-54-9 ]
  • N-(2-((2-(benzyloxy)-2-oxoethyl)amino)-2-oxoethyl)-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% In ethanol for 5h; Reflux;
Same Skeleton Products
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