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[ CAS No. 1415329-20-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1415329-20-2
Chemical Structure| 1415329-20-2
Structure of 1415329-20-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1415329-20-2 ]

CAS No. :1415329-20-2 MDL No. :MFCD25424117
Formula : C15H28O7 Boiling Point : -
Linear Structure Formula :- InChI Key :SCAAICMVIUVGGM-UHFFFAOYSA-N
M.W : 320.38 Pubchem ID :77078409
Synonyms :
ALd-peg4-t-butyl ester

Calculated chemistry of [ 1415329-20-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.87
Num. rotatable bonds : 16
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.08
TPSA : 80.29 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) : -8.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.65
Log Po/w (XLOGP3) : -0.03
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.34
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.75
Solubility : 56.8 mg/ml ; 0.177 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 19.9 mg/ml ; 0.0622 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.156 mg/ml ; 0.000488 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 1415329-20-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1415329-20-2 ]

* 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 [ 1415329-20-2 ]

[ 1415329-20-2 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 112-60-7 ]
  • [ 1415329-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium / tetrahydrofuran / 24 h / 20 °C 2: Dess-Martin periodane / dichloromethane / 3 h / 20 °C
Multi-step reaction with 2 steps 1: sodium / tetrahydrofuran / 24 h / 20 °C 2: Dess-Martin periodane / dichloromethane / 3 h / 20 °C
  • 2
  • [ 1663-39-4 ]
  • [ 1415329-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium / tetrahydrofuran / 24 h / 20 °C 2: Dess-Martin periodane / dichloromethane / 3 h / 20 °C
Multi-step reaction with 2 steps 1: sodium / tetrahydrofuran / 24 h / 20 °C 2: Dess-Martin periodane / dichloromethane / 3 h / 20 °C
  • 3
  • [ 518044-32-1 ]
  • [ 1415329-20-2 ]
YieldReaction ConditionsOperation in experiment
53% With Dess-Martin periodane In dichloromethane at 20℃; for 3h; 19 To a solution of compound 14-3 (322 mg, 1 mmol) in 20 mL dichloromethane was added Dess-Martin Periodinane (636 mg, 1.5 mmol). The reaction mixture was stirred at room temperature for 3 hours. The reaction was quenched with a solution of sodium thiosulfate (1.4 g, 8.85 mmol) in 15 mL of saturated sodium bicarbonate. The mixture was separated. The organic layer was washed with saturated sodium bicarbonate, brine, dried over sodium sulfate, filtered and concentrated in vacuo. The residue was purified by flash column chromatography using SiliaSep Cartridges (40g), eluting with 0-100%> ethyl acetate/hexanes to give 170mg (53%) of compound 19-5.
53% With Dess-Martin periodane In dichloromethane at 20℃; for 3h; 19 Compound 19-5 To a solution of compound 14-3 (322 mg, 1 mmol) in 20 mL10 dichloromethane was added Dess-Martin Periodinane (636 mg, 1.5 mmol). The reaction mixture wasstirred at room temperature for 3 hours. The reaction was quenched with a solution of sodiumthiosulfate (1.4 g, 8.85 mmol) in 15 mL of saturated sodium bicarbonate. The mixture wasseparated. The organic layer was washed with saturated sodium bicarbonate, brine, dried oversodium sulfate, filtered and concentrated in vacuo. The residue was purified by flash column15 chromatography using SiliaSep Cartridges ( 40g), eluting with 0-100% ethyl acetate/hexanes to give170mg (53%) of compound 19-5.
  • 4
  • [ 1415329-18-8 ]
  • [ 1415329-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C 2: Dess-Martin periodane / dichloromethane / 3 h / 20 °C
  • 5
  • C18H26N4O5*2ClH [ No CAS ]
  • [ 1415329-20-2 ]
YieldReaction ConditionsOperation in experiment
53% With Dess-Martin periodane In dichloromethane at 20℃; for 3h; 19 Compound 19-5 Compound 19-5: To a solution of compound 14-3 (322 mg, 1 mmol) in 20 mLdichloromethane was added Dess-Martin Periodinane (636 mg, 1.5 mmol). The reaction10 mixture was stirred at room temperature for 3 hours. The reaction was quenched with asolution of sodiwn thiosulfate (1.4 g, 8.85 mmol) in 15 mL of saturated sodium bicarbonate.The mixture was separated. The organic layer was washed with saturated sodium bicarbonate,brine, dried over sodium sulfate, filtered and concentrated in vacuo. The residue was purifiedby flash column chromatography using SiliaSep Cartridges ( 40g), eluting with 0-100% ethyl15 acetate/hexanes to give 170mg (53%) of compound 19-5.
  • 6
  • [ 1415329-20-2 ]
  • tetra ethyleneglycol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium cyanoborohydride; acetic acid / N,N-dimethyl-formamide / 2 h / 20 °C 2: hydrogenchloride / 1,4-dioxane / 2 h / 20 °C
  • 7
  • [ 1415329-20-2 ]
  • monomethyldolastatin hydrochloride [ No CAS ]
  • tetra ethyleneglycol [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% With sodium cyanoborohydride; acetic acid In N,N-dimethyl-formamide at 20℃; for 2h; 19 Compound 19-6 Compound 19-6: To a solution of monomethyldolastatin hydrochloride 1.0 g( 1.24 mmol) in 20 mL of DMF was added 1.19 g (3. 72 mmol) of compound 17 followed by1.4 mL (24.8 mmol) of acetic acid and 156 mg (2.48 mmol) of sodium cyanoborohydride.The resulting mixture was stirred at room temperature for 2 hours. The solvent was removed20 in vacuo. The residue was adjusted to pH 8 by sodium bicarbonate and extracted with DCM,washed with brine, dried over sodium sulfate, filtered and concentrated in vacuo. The residuewas purified by flash column chromatography using SiliaSep Cartridges ( 40g), eluting with0-5% methanol/DCM to give 680mg (51%) of compound 19-6. MS (ESI) m/z 538 [M+2H],1075 [M+H].
  • 8
  • [ 1415329-20-2 ]
  • C52H86N6O12S*ClH [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium cyanoborohydride / N,N-dimethyl-formamide / 2 h / 20 °C 2: hydrogenchloride / dichloromethane; 1,4-dioxane / 2 h / 20 °C
  • 9
  • [ 1415329-20-2 ]
  • monomethyldolastatin hydrochloride salt [ No CAS ]
  • [ 1415329-21-3 ]
YieldReaction ConditionsOperation in experiment
51% With sodium cyanoborohydride; acetic acid In N,N-dimethyl-formamide at 20℃; for 2h; 19 Compound 19-6 To a solution of monomethyldolastatin hydrochloride 1.0 g (1.24mmol) in 20 mL of DMF was added 1.19 g (3.72 mmol) of compound 17 followed by 1.4 mL (24.8mmol) of acetic acid and 156 mg (2.48 mmol) of sodium cyanoborohydride. The resulting mixture20 was stirred at room temperature for 2 hours. The solvent was removed in vacuo. The residue wasadjusted to pH 8 by sodium bicarbonate and extracted with DCM, washed with brine, dried oversodium sulfate, filtered and concentrated in vacuo. The residue was purified by flash columnchromatography using SiliaSep Cartridges ( 40g), eluting with 0-5% methanol/DCM to give 680mg(51%) of compound 19-6. MS (ESI) m/z 538 [M+2H], 1075 [M+H].
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