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[ CAS No. 53308-95-5 ] {[proInfo.proName]}

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Chemical Structure| 53308-95-5
Chemical Structure| 53308-95-5
Structure of 53308-95-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 53308-95-5 ]

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Product Details of [ 53308-95-5 ]

CAS No. :53308-95-5 MDL No. :MFCD00037268
Formula : C10H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :INWOAUUPYIXDHN-ZETCQYMHSA-N
M.W : 217.26 Pubchem ID :2733748
Synonyms :

Calculated chemistry of [ 53308-95-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.47
TPSA : 75.63 ?2

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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.96 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (Ali) : -3.02
Solubility : 0.209 mg/ml ; 0.00096 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.46
Solubility : 7.57 mg/ml ; 0.0348 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 53308-95-5 ]

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 [ 53308-95-5 ]

* 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 [ 53308-95-5 ]

[ 53308-95-5 ] Synthesis Path-Downstream   1~15

  • 1
  • (+)-pinanediol 1-chloro-pentyl-1-boronate hydrochloride [ No CAS ]
  • [ 53308-95-5 ]
  • {(S)-1-[(R)-1-((1S,2S,6R,8S)-2,9,9-Trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-pentylcarbamoyl]-butyl}-carbamic acid tert-butyl ester [ No CAS ]
  • 2
  • [ 53308-95-5 ]
  • [ 151-63-3 ]
  • [1-(cyanomethyl-carbamoyl)-butyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 3
  • [ 53308-95-5 ]
  • [ 530-62-1 ]
  • [1-(imidazole-1-carbonyl)-butyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 5
  • [ 53308-95-5 ]
  • [ 78-81-9 ]
  • (1-isobutylcarbamoyl-butyl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 6
  • [ 186581-53-3 ]
  • [ 53308-95-5 ]
  • [ 64896-37-3 ]
  • 7
  • 1-(6-phenylhexyl)-4-piperidone [ No CAS ]
  • Rink-isonitrile resin [ No CAS ]
  • [ 107-10-8 ]
  • [ 53308-95-5 ]
  • (S)-9-(6-Phenyl-hexyl)-1,3-dipropyl-1,4,9-triaza-spiro[5.5]undecane-2,5-dione [ No CAS ]
  • 8
  • [ 53308-95-5 ]
  • [ 116611-57-5 ]
YieldReaction ConditionsOperation in experiment
96% With borane; In tetrahydrofuran; methanol; Step 1. Preparation of Boc-Norvalinol: To a solution of Boc-norvaline (25.0 g, 0.115 mol) in tetrahydrofuran (461 mL), cooled to 0° C., was added borane/tetrahydrofuran complex (461 mL of a 1.0M solution in tetrahydrofuran) dropwise. After 1 h at 0° C., the solution was warmed to room temperature over a period of 1.5 h. TLC indicated that the reaction was complete. Methanol was added to quench the reaction. The solution was concentrated to yield the title compound (22.56 g, 96percent) as a foamy syrup. TLC of the products indicated satisfactory purity. Rf=0.34 (40percent ethyl acetate/hexanes).
  • 9
  • [ 142729-70-2 ]
  • [ 53308-95-5 ]
  • [ 116611-58-6 ]
  • 10
  • <i>N</i>-{3-[2-(2-hydroxy-ethoxy)-phenyl]-allyl}-acetamide [ No CAS ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 2-{2-[2-{2-[2-(3-acetylamino-propenyl)-phenoxy]-ethylamino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-pentanoic acid amide [ No CAS ]
  • 11
  • [ 918958-59-5 ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 15-(4-hydroxy-benzyl)-12-isopropyl-9-propyl-5,6,7,9,10,12,13,15,16,17,18,19-dodecahydro-7,10,13,16-tetraaza-benzocycloheptadecene-8,11,14-trione [ No CAS ]
  • 12
  • [ 918958-57-3 ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 15-(4-hydroxy-benzyl)-12-isopropyl-9-propyl-6,7,9,10,12,13,15,16,17,18,19,20-dodecahydro-5<i>H</i>-7,10,13,16-tetraaza-benzocyclooctadecene-8,11,14-trione [ No CAS ]
  • 13
  • [ 811865-57-3 ]
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 9-(4-hydroxy-benzyl)-6-isopropyl-3-propyl-1,4,7,10tetraaza-cyclopentadec-12-ene-2,5,8-trione [ No CAS ]
  • 14
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 811867-27-3 ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • 9-(4-hydroxy-benzyl)-12-isopropyl-15-propyl-6,7,8,9,11,12,14,15,17,18-decahydro-5-oxa-8,11,14,17-tetraaza-benzocyclooctadecene-10,13,16-trione [ No CAS ]
  • 15
  • 2-(benzothiazole-2-sulfonylamino)-3-(4-<i>tert</i>-butoxy-phenyl)-propionic acid [ No CAS ]
  • [ 811867-17-1 ]
  • [ 22838-58-0 ]
  • [ 53308-95-5 ]
  • [ 811865-29-9 ]
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