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[ CAS No. 132286-79-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 132286-79-4
Chemical Structure| 132286-79-4
Chemical Structure| 132286-79-4
Structure of 132286-79-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132286-79-4 ]

CAS No. :132286-79-4 MDL No. :MFCD00273402
Formula : C13H21NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :VNZYUMCXQWYCAW-VIFPVBQESA-N
M.W : 287.31 Pubchem ID :14779838
Synonyms :

Calculated chemistry of [ 132286-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.7
TPSA : 101.93 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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 4.94 mg/ml ; 0.0172 mol/l
Class : Very soluble
Log S (Ali) : -3.12
Solubility : 0.216 mg/ml ; 0.000752 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.6
Solubility : 7.25 mg/ml ; 0.0252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.28

Safety of [ 132286-79-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 132286-79-4 ]

* 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.

  • Downstream synthetic route of [ 132286-79-4 ]

[ 132286-79-4 ] Synthesis Path-Downstream   1~82

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  • Benzyl 4-[(4-aminomethylphenyl)methyl]benzoate hydrochloride salt [ No CAS ]
  • 9-Allyl 1-benzyl (7S)-7-tert-butoxycarbonylamino-6-oxo-5-aza-1(1),3(1,4)-dibenzenanonaphane-14,9-dicarboxylate [ No CAS ]
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  • [ 132286-79-4 ]
  • 4-(4-Aminomethyl-benzyl)-benzoic acid methyl ester; hydrochloride [ No CAS ]
  • [ 276241-95-3 ]
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YieldReaction ConditionsOperation in experiment
79% (S)-5-Allyl 1-benzyl 2- (methylamino) pentanedioate hydrochloride (27EtaC1)A mixture of Boc-L-Glu (OAIl) OH (23; 33 g, 115 mmol) and NaHCO3 (27 g, 322 mmol) in DMF (500 mL) was stirred for 1 h at room temperature followed by the slow addition of benzyl bromide (35 mL, 299 mmol) in DMF (15 mL) . Stirring was continued for 16 h followed by aqueous workup (diethyl ether, sat. aq. NaHCO3 soln, sat aq. NaCl soln) and purification by FC (CH2Cl2/Me0H 100:0 to 98:2) to give the corresponding benzyl ester (34.4 g, 79%) , which was dissolved in dioxane (40 mL) and treated with 4 M HCl-dioxane (400 mL) for 1 h. The volatiles were evaporated. The residue was crystallized from diethyl ether to afford 24-HCl (23.8 g, 83%) .
79% A mixture of <strong>[132286-79-4]Boc-L-Glu(OAll)OH</strong> (23; 33 g, 115 mmol) and NaHCO3 (27 g, 322 mmol) in DMF (500 mL) was stirred for 1 h at room temperature followed by the slow addition of benzyl bromide (35 mL, 299 mmol) in DMF (15 mL). Stirring was continued for 16 h followed by aqueous workup (diethyl ether, sat. aq. NaHCO3 soln, sat aq. NaCl soln) and purification by FC(CH2Cl2/MeOH 100:0 to 98:2) to give the corresponding benzyl ester (34.4 g, 79%), which was dissolved in dioxane (40 mL) and treated with 4 M HCl-dioxane (400 mL) for 1 h. The volatiles were evaporated. The residue was crystallized from diethyl ether to afford 24.HCl (23.8 g, 83%).
79% A mixture of <strong>[132286-79-4]Boc-L-Glu(OAll)-OH</strong> (23; 33 g, 115 mmol) and NaHCO3 (27 g, 322 mmol) in DMF (500 mL) was stirred for 1 h at rt followed by slow addition of benzyl bromide (35 mL, 299 mmol) in DMF (15 mL). Stirring was continued for 16 h followed by aqueous workup (Et2O, sat. aq. NaHCO3 soln, sat aq. NaCl soln) and purification by FC (CH2Cl2/MeOH 100:0 to 98:2) to give the corresponding benzyl ester (34.4 g, 79%), which was dissolved in dioxane (40 mL) and treated with 4M HCl-dioxane (400 mL) for h. The volatiles were evaporated. The residue was crystallized from Et2O to afford 24.HCl (23.8 g, 83%).
79% Under room temperature, will Boc-L-Glu (OAll) OH (23 ; 33g, 115mmol) and NaHCO 3 (27g, 322mmol) in DMF (500 ml) the mixture in the stirring 1 hour, then slowly adding DMF (15 ml) of benzyl bromide (35 ml, 299mmol). Continue to stir 16 hours, subsequently aqueous post-processing (diethyl ether, saturated NaHCO 3 aqueous solution, saturated NaCl aqueous solution), the purified FC (CH 2 Cl 2/MeOH100: 0 to 98:2) get the corresponding activatory termination (34.4g, 79%), the its dissolved in dioxane (40 ml), using 4MHCl-dioxane (400 ml) treatment 1 hour. Evaporating volatile matter. Crystallization of residual partially self-diethyl ether, to provide the 24 HCl (23.8g, 83%).

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  • (2S,11S,19aS)-2-amino-N-[2-(dimethylamino)ethyl]-15-fluoro-7,12-dimethyl-5,8,13-trioxo-2,3,6,7,8,9,10,11,12,13,19,19a-dodecahydro-1H,5H-pyrrolo[2,1-c][1,4,7,12]benzoxatriazacyclopentadecine-11-carboxamide hydrochloride [ No CAS ]
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  • C29H41FN6O7 [ No CAS ]
  • 55
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  • C2HF3O2*C37H47FN6O5 [ No CAS ]
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  • [ 1266096-96-1 ]
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  • C41H51FN8O8 [ No CAS ]
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  • [ 1266096-98-3 ]
  • 62
  • [ 304697-38-9 ]
  • [ 35661-60-0 ]
  • [ 71989-31-6 ]
  • [ 71989-38-3 ]
  • [ 132286-79-4 ]
  • Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
  • two chained; Glu(1)-Pro-(2,3-diaminopropanoyl(1))-Tyr-Arg-Leu-Arg-Tyr-CONH2; Glu(2)-Pro-(2,3-diaminopropanoyl(2))-Tyr-Arg-Leu-Arg-Tyr-CONH2; amide linked (Glu(1)→2,3-diaminopropanoyl(2), Glu(2)→2,3-diaminopropanoyl(1)) [ No CAS ]
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  • 67
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  • benzyl (2S,11S,19aS)-2-(acetylamino)-15-fluoro-7,12-dimethyl-5,8,13-trioxo-2,3,6,7,8,9,10,11,12,13,19,19a-dodecahydro-1H,5H-pyrrolo[2,1-c][1,4,7,12]benzoxatriazacyclopentadecine-11-carboxylate [ No CAS ]
  • 69
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  • C32H33FN4O10 [ No CAS ]
  • 70
  • [ 100-39-0 ]
  • [ 132286-79-4 ]
  • [ 1264239-42-0 ]
YieldReaction ConditionsOperation in experiment
83% Boc-L-Glu (OAll) OH (23; 33 g, 115 mmol)and NaHCO3 to a mixture of DMF (500 mL) of (27 g, 322 mmol), and stirred at room temperature for 1 hour, followed by slow addition of benzyl bromide (35 mL, 299 mmol) / DMF (15 mL). Stirred for 16 hours, extracted and washed with an aqueous solution (diethyl ether, a saturated aqueous solution of NaHCO3, saturated aqueous NaCl), FC (CH2Cl2 / MeOH 100: 0 to 98: 2) to give the corresponding benzyl ester (34.4 g, give 79%) as a dioxane solution (40 mL), it was treated 1 hr at 4 M HCl-dioxane (400 mL). It was distilled off volatiles. The residue was crystallized from diethyl ether to give 24 · HCl (23.8 g, 83%).
  • 71
  • [ 13792-77-3 ]
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  • Sα-α-methylphenacyl Oγ-allyl N-tert-butoxycarbonyl-L-α-thioglutamate [ No CAS ]
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  • [ 1264223-88-2 ]
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  • 75
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  • (2S,11S,19aS)-2-[2-(dimethylamino)acetyl]amino}-N-[2-(dimethylamino)ethyl]-15-fluoro-7,12-dimethyl-5,8,13-trioxo-2,3,6,7,8,9,10,11,12,13,19,19a-dodecahydro-1H,5H-pyrrolo[2,1-c][1,4,7,12]benzoxatriazacyclopentadecine-11-carboxamide trifluoroacetate salt [ No CAS ]
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  • [ 1264227-11-3 ]
  • 79
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  • (2S,11S,19aS)-2-(acetylamino)-N-[2-(dimethylamino)ethyl]-15-fluoro-7,12-dimethyl-5,8,13-trioxo-2,3,6,7,8,9,10,11,12,13,19,19a-dodecahydro-lH,5H-pyrrolo[2,1-c][1,4,7,12]benzoxatriazacyclopentadecine-11-carboxamide trifluoroacetate salt [ No CAS ]
  • 80
  • [ 132286-79-4 ]
  • 4-[(2S,11S,19aS)-11-([2-(dimethylamino)ethyl]amino}carbonyl)-15-fluoro-7,12-dimethyl-5,8,13-trioxo-2,3,6,7,8,9,10,11,12,13,19,19a-dodecahydro-1H,5H-pyrrolo[2,1-c][1,4,7,12]benzoxatriazacyclopentadecin-2-yl]amino}-4-oxobutanoic acid trifluoroacetate salt [ No CAS ]
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  • [ 1264240-68-7 ]
  • 82
  • [ 100-39-0 ]
  • [ 132286-79-4 ]
  • C15H19NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% Boc-L-Glu (OAll) OH (23; 33 g, 115 mmol)And NaHCO3 (27 g, 322 mmol)In DMF (500 mL)The mixture was stirred at room temperature for 1 hour,continue,Benzyl bromide (35 mL, 299 mmol) / DMF (15 mL) was added slowly.The mixture was stirred for 16 hours,Extraction, washing with aqueous solution (diethyl ether,Saturated aqueous NaHCO 3 solution,Saturated NaCl aqueous solution),Purification with FC (CH 2 Cl 2 / MeOH 100: 0 to 98: 2)The corresponding benzyl ester (34.4 g, 79%)As a dioxane solution (40 mL)And treated with 4 M HCl-dioxane (400 mL) for 1 hour.Volatile material was distilled off.The residue was crystallized from diethyl ether,24 · HCl (23.8 g, 83%).
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