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[ CAS No. 1447607-14-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1447607-14-8
Chemical Structure| 1447607-14-8
Chemical Structure| 1447607-14-8
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Product Details of [ 1447607-14-8 ]

CAS No. :1447607-14-8 MDL No. :MFCD25541915
Formula : C10H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XIYYCJHSYGWXMA-UHFFFAOYSA-N
M.W : 201.26 Pubchem ID :23589007
Synonyms :

Calculated chemistry of [ 1447607-14-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.99
TPSA : 46.61 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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 13.4 mg/ml ; 0.0665 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 9.43 mg/ml ; 0.0469 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 4.46 mg/ml ; 0.0222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 1447607-14-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1447607-14-8 ]

* 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 [ 1447607-14-8 ]

[ 1447607-14-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 16635-00-0 ]
  • [ 1447607-14-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: formic acid; 5%-palladium/activated carbon / methanol / 1 h / Reflux; Inert atmosphere 2: sodium carbonate / methanol / 1 h / 0 - 20 °C / Inert atmosphere
  • 2
  • [ 75-47-8 ]
  • [ 1447607-14-8 ]
  • [ 1450812-80-2 ]
  • [ 1450812-81-3 ]
YieldReaction ConditionsOperation in experiment
62.963 % de With chromium dichloride In tetrahydrofuran at 0 - 20℃; for 15h; Overall yield = 75 %; Overall yield = 976 mg;
  • 3
  • [ 24424-99-5 ]
  • [ 26387-61-1 ]
  • [ 1447607-14-8 ]
YieldReaction ConditionsOperation in experiment
5.31 g With sodium carbonate In methanol at 0 - 20℃; for 1h; Inert atmosphere;
  • 4
  • [ 24424-99-5 ]
  • [ 16635-00-0 ]
  • [ 1447607-14-8 ]
YieldReaction ConditionsOperation in experiment
80% Stage #1: 1-(N-benzyl-N-methyl)-amino-butan-3-one With formic acid; palladium on activated charcoal In methanol for 1h; Inert atmosphere; Reflux; Stage #2: di-<i>tert</i>-butyl dicarbonate With sodium carbonate In methanol at 0 - 20℃; for 1h; Inert atmosphere;
  • 5
  • [ 1447607-14-8 ]
  • C17H27NO3 [ No CAS ]
  • tert-butyl (4-(4-methoxyphenyl)butyl)(methyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium tetrahydroborate / methanol / 2 h / 0 °C / Inert atmosphere 2: triphenylphosphine; carbon tetrabromide / tetrahydrofuran / Inert atmosphere 3: lithium chloride; magnesium; zinc(II) chloride; tris-(dibenzylideneacetone)dipalladium(0); 2-(dibutylphosphanyl)-1-phenylpyrrole / tetrahydrofuran / 16 h / 60 °C / Inert atmosphere; Glovebox; Sealed tube
  • 6
  • [ 1447607-14-8 ]
  • tert-butyl (3-hydroxybutyl)(methyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate In methanol at 0℃; for 2h; Inert atmosphere;
  • 7
  • [ 1447607-14-8 ]
  • tert-butyl (3-bromobutyl)(methyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 2 h / 0 °C / Inert atmosphere 2: triphenylphosphine; carbon tetrabromide / tetrahydrofuran / Inert atmosphere
  • 8
  • [ 1447607-14-8 ]
  • (R)-methyl 3-(2-((S)-3-((S)-3-amino-4-(4-chlorophenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
  • (3R)-methyl 3-(2-((3S)-3-((3S)-3-((4-((tert-butoxycarbonyl)(methyl)amino)butan-2-yl)amino)-4-(4-chlorophenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% Stage #1: tert-butyl methyl(3-oxobutyl)carbamate; (R)-methyl 3-(2-((S)-3-((S)-3-amino-4-(4-chlorophenyl)butanamido)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetamido)-4-(3,4-dichlorophenyl)butanoate With magnesium sulfate In 1,2-dichloro-ethane at 80℃; for 1h; Stage #2: With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; for 15h;
  • 9
  • [ 1447607-14-8 ]
  • [ 4009-98-7 ]
  • tert-butyl N-(4-methoxy-3-methylbut-3-en-1-yl)-N-methylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% Stage #1: (methoxymethyl)triphenylphosphonium chloride With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 0.75h; Inert atmosphere; Stage #2: tert-butyl methyl(3-oxobutyl)carbamate In tetrahydrofuran; hexane at 0 - 20℃; Inert atmosphere;
  • 10
  • [ 1447607-14-8 ]
  • 4,6-dimethoxy-1,3a-dimethyl-3,3a,4,5-tetrahydro-2H-indol-1-ium triflate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 0.75 h / 0 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 2.1: DTBMP / dichloromethane / 0.75 h / 0 - 20 °C
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