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[ CAS No. 1730-92-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1730-92-3
Chemical Structure| 1730-92-3
Chemical Structure| 1730-92-3
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Product Details of [ 1730-92-3 ]

CAS No. :1730-92-3 MDL No. :MFCD02262177
Formula : C6H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IGIDLTISMCAULB-YFKPBYRVSA-N
M.W : 116.16 Pubchem ID :642230
Synonyms :

Calculated chemistry of [ 1730-92-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.73
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 4.95 mg/ml ; 0.0426 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 1.18 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 17.1 mg/ml ; 0.147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 1730-92-3 ]

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

Application In Synthesis of [ 1730-92-3 ]

* 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 [ 1730-92-3 ]

[ 1730-92-3 ] Synthesis Path-Downstream   1~85

  • 2
  • [ 40560-29-0 ]
  • [ 15719-64-9 ]
  • [ 1730-92-3 ]
  • 3
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  • [ 2104-19-0 ]
  • [ 7416-57-1 ]
  • 4
  • [ 1730-92-3 ]
  • [ 917-54-4 ]
  • [ 1731-00-6 ]
  • 8
  • [ 1730-92-3 ]
  • (<i>S</i>)-3-methyl-valeric acid-(4-bromo-phenacyl ester) [ No CAS ]
  • 9
  • [ 319-78-8 ]
  • [ 1730-92-3 ]
  • 10
  • [ 144604-88-6 ]
  • [ 1730-92-3 ]
  • 11
  • [ 1730-92-3 ]
  • [ 333-20-0 ]
  • [ 109-89-7 ]
  • (S)-(+)-2-Methyl-buttersaeure-(N-diethylaminothiocarbonyl-amid) [ No CAS ]
  • 12
  • [ 1730-92-3 ]
  • [ 100-63-0 ]
  • (+)-3-Methylpentanoyl-β-phenylhydrazid [ No CAS ]
  • 16
  • [ 1730-92-3 ]
  • [ 97271-11-9 ]
  • [ 97271-13-1 ]
  • 17
  • [ 1730-92-3 ]
  • [ 119910-01-9 ]
  • [ 119927-49-0 ]
  • 19
  • [ 21962-25-4 ]
  • [ 16958-25-1 ]
  • [ 1730-92-3 ]
YieldReaction ConditionsOperation in experiment
99% With C38H36IrO2P; hydrogen; caesium carbonate; In butan-1-ol; at 65℃; under 2250.23 Torr; for 0.5h;Glovebox; Sealed tube; General procedure: The catalyst (S) -2d (3.7 mg, 0.005 mmol) was weighed in a glove box,Beta-alkyl substituted-beta, gamma-unsaturated carboxylic acid 3 (0.5 mmol), cesium carbonate (82 mg, 0.25 mmol) was sealed in a reaction tube equipped with a stirrer. After removal, n-butanol (2 mL) was added via syringe, the inner tube was placed in a hydrogenation reactor,The operation was carried out by pressurization-deflation (3-5 times) to a hydrogen atmosphere, and finally, the hydrogen pressure was set to 0.3 MPa, and the stirring was stopped at 65C until the pressure was stopped. And then stop stirring, releaseHydrogen, the reaction system was steamed and concentrated, and the pH of the system was adjusted to pH 3 with 3N aqueous hydrochloric acid solution, extracted with ether (10 mL x 3)And the organic phase was washed with saturated brine and dried over anhydrous sodium sulfate. The desiccant was removed by suction filtration and distilled off to obtain the desired product 4,1H NMR was used to analyze the conversion rate, and all reactions were completely transformed. The obtained results are shown in Table 7.
  • 20
  • [ 1730-92-3 ]
  • [ 14044-63-4 ]
  • C10H17NO [ No CAS ]
  • 21
  • [ 1730-92-3 ]
  • [ 927-74-2 ]
  • [ 862015-01-8 ]
  • 22
  • [ 1730-92-3 ]
  • [ 2450-71-7 ]
  • [ 862014-95-7 ]
  • 23
  • [ 2637-34-5 ]
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  • [ 936730-76-6 ]
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  • [ 933451-18-4 ]
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  • [ 933451-20-8 ]
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  • [ 933451-22-0 ]
  • 27
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  • [ 933451-16-2 ]
  • 28
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  • [ 933451-17-3 ]
  • 32
  • [ 1730-92-3 ]
  • [ 936730-77-7 ]
  • 33
  • [ 1730-92-3 ]
  • C31H39N3O8 [ No CAS ]
  • 34
  • [ 1730-92-3 ]
  • C31H39N3O8 [ No CAS ]
  • 35
  • [ 1730-92-3 ]
  • C31H39N3O8 [ No CAS ]
  • 36
  • [ 1730-92-3 ]
  • (S)-3-methylpentyl-N-methyl amide [ No CAS ]
  • 38
  • [ 1730-92-3 ]
  • (2S)-[(2S)-aminopropionylamino]-3-{trans-(2S)-[((3S)-((1S)-methylpropyl)-4-oxooxetane-(2R)-carbonyl)amino]cyclopropyl}propionic acid [ No CAS ]
  • 39
  • [ 1730-92-3 ]
  • [ 692778-51-1 ]
  • 41
  • [ 1730-92-3 ]
  • [ 692778-49-7 ]
  • 42
  • [ 1730-92-3 ]
  • (3S,4S)-3-((R)-4-Benzyl-2-oxo-oxazolidine-3-carbonyl)-4-methyl-hexanoic acid tert-butyl ester [ No CAS ]
  • 43
  • [ 1730-92-3 ]
  • [ 692778-52-2 ]
  • 44
  • [ 1730-92-3 ]
  • (2S)-[(2S)-aminopropionylamino]-5-[(3S)-((1S)-methylpropyl)-4-oxooxetane-(2R)-carbonyl]amino}pentanoic acid [ No CAS ]
  • 45
  • [ 1730-92-3 ]
  • [ 725240-14-2 ]
  • 46
  • [ 1730-92-3 ]
  • Trimethyl-((E)-(S)-3-methyl-1-phenylsulfanyl-pent-1-enyloxy)-silane [ No CAS ]
  • 47
  • [ 1730-92-3 ]
  • 2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoic acid ethyl ester [ No CAS ]
  • 48
  • [ 1730-92-3 ]
  • [ 725240-16-4 ]
  • 49
  • [ 1730-92-3 ]
  • [ 725240-15-3 ]
  • 50
  • [ 1730-92-3 ]
  • (2R,3S,4S)-2-Hydroxy-4-methyl-3-((S)-1-phenyl-ethylcarbamoyl)-hexanoic acid ethyl ester [ No CAS ]
  • 51
  • [ 1730-92-3 ]
  • (2S)-[(2S)-aminopropionylamino]-5-[(3S)-((1S)-methylpropyl)-4-oxooxetane-(2R)-carbonyl]amino}hexanoic acid [ No CAS ]
  • 52
  • [ 1730-92-3 ]
  • [ 725240-18-6 ]
  • 53
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  • [ 284483-48-3 ]
  • 54
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  • [ 671233-60-6 ]
  • 55
  • [ 1730-92-3 ]
  • [ 637337-71-4 ]
  • 56
  • [ 1730-92-3 ]
  • (2S,3S)-2-[([(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-3-methylpentanoic acid [ No CAS ]
  • 57
  • [ 1730-92-3 ]
  • [ 637337-63-4 ]
  • 58
  • [ 1730-92-3 ]
  • ((S)-3-Methyl-pentanoylsulfamoyl)-acetyl chloride [ No CAS ]
  • 59
  • [ 1730-92-3 ]
  • ((S)-3-Methyl-pentanoylsulfamoyl)-acetic acid [ No CAS ]
  • 60
  • [ 1730-92-3 ]
  • (3-methyl-pentanoylsulfamoyl)-acetic acid 4-carbamoyl-2-methyl-2,4a,5,6,7,7a-hexahydro-1<i>H</i>-[2]pyrindin-7-yl ester [ No CAS ]
  • 61
  • [ 1730-92-3 ]
  • MnO [ No CAS ]
  • [ 5026-95-9 ]
  • 62
  • [ 1730-92-3 ]
  • MnO [ No CAS ]
  • [ 398453-85-5 ]
  • 63
  • [ 1730-92-3 ]
  • MnO [ No CAS ]
  • (4aR,6S,7R,7aS)-4-Carbamoyl-6-hydroxy-2-methyl-7-[2-((S)-3-methyl-pentanoylsulfamoyl)-acetylamino]-2,4a,5,6,7,7a-hexahydro-1H-[2]pyrindine-7-carboxylic acid [ No CAS ]
  • 64
  • [ 1730-92-3 ]
  • MnO [ No CAS ]
  • (4aR,6S,7R,7aS)-4-Carbamoyl-2-methyl-6-((S)-3-methyl-pentanoyloxy)-7-[2-((S)-3-methyl-pentanoylsulfamoyl)-acetylamino]-2,4a,5,6,7,7a-hexahydro-1H-[2]pyrindine-7-carboxylic acid [ No CAS ]
  • 65
  • [ 1730-92-3 ]
  • [ 133729-84-7 ]
  • 66
  • [ 1730-92-3 ]
  • (2S,3S)-2-Ethyl-3-methyl-pentanoyl chloride [ No CAS ]
  • 67
  • [ 1730-92-3 ]
  • (2R,3S)-2-Ethyl-3-methyl-pentanoyl chloride [ No CAS ]
  • 68
  • [ 1730-92-3 ]
  • [ 210537-43-2 ]
  • 69
  • [ 1730-92-3 ]
  • [ 210537-44-3 ]
  • 70
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  • (2S,3S)-2-ethyl-3-methyl valeramide [ No CAS ]
  • 71
  • [ 1730-92-3 ]
  • (2R,3S)-2-ethyl-3-methyl valeramide [ No CAS ]
  • 72
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  • [ 210537-40-9 ]
  • 73
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  • [ 228267-65-0 ]
  • 74
  • [ 921-48-2 ]
  • [ 1730-92-3 ]
  • 75
  • [ 1730-92-3 ]
  • (S)-3-Methyl-pentanoic acid (2R,3R,4S,5R,6R)-2-acetoxymethyl-6-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-2-yloxy)-5-((S)-2-methyl-butyryloxy)-3-((S)-3-methyl-pentanoyloxy)-tetrahydro-pyran-4-yl ester [ No CAS ]
  • 76
  • [ 1730-92-3 ]
  • (S)-3-Methyl-pentanoic acid (2R,3R,4S,5R,6R)-6-acetoxymethyl-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis-hydroxymethyl-tetrahydro-furan-2-yloxy)-4-((S)-2-methyl-butyryloxy)-5-((S)-3-methyl-pentanoyloxy)-tetrahydro-pyran-3-yl ester [ No CAS ]
  • 77
  • [ 1730-92-3 ]
  • [ 178685-26-2 ]
  • 78
  • [ 1730-92-3 ]
  • [ 178685-29-5 ]
  • 79
  • [ 1730-92-3 ]
  • (S)-3-Methyl-pentanoic acid (2R,3R,4S,5R,6R)-2-acetoxymethyl-6-((2S,3S,4R,5R)-3,4-bis-benzyloxy-2,5-bis-benzyloxymethyl-tetrahydro-furan-2-yloxy)-5-((S)-2-methyl-butyryloxy)-3-((S)-3-methyl-pentanoyloxy)-tetrahydro-pyran-4-yl ester [ No CAS ]
  • 80
  • [ 1730-92-3 ]
  • [ 178685-30-8 ]
  • 81
  • [ 1730-92-3 ]
  • MnO [ No CAS ]
  • [ 61979-81-5 ]
  • 83
  • [ 1730-92-3 ]
  • 1,6-di-O-acetyl-2,3,4-tri-O-<3S-methylpentanoyl>-α-D-glucopyranose [ No CAS ]
  • 84
  • [ 4441-96-7 ]
  • [ 1730-92-3 ]
  • 85
  • [ 92747-21-2 ]
  • [ 1730-92-3 ]
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