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[ CAS No. 1072833-77-2 ] {[proInfo.proName]}

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Chemical Structure| 1072833-77-2
Chemical Structure| 1072833-77-2
Structure of 1072833-77-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1072833-77-2 ]

CAS No. :1072833-77-2 MDL No. :MFCD18251438
Formula : C14H19BCl2N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MXAYKZJJDUDWDS-LBPRGKRZSA-N
M.W : 361.03 Pubchem ID :25183872
Synonyms :
MLN2238

Calculated chemistry of [ 1072833-77-2 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 90.44
TPSA : 98.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.205 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0224 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0253 mg/ml ; 0.00007 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.8

Safety of [ 1072833-77-2 ]

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 [ 1072833-77-2 ]

* 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.

  • Upstream synthesis route of [ 1072833-77-2 ]
  • Downstream synthetic route of [ 1072833-77-2 ]

[ 1072833-77-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1201903-02-7 ]
  • [ 11113-50-1 ]
  • [ 1072833-77-2 ]
YieldReaction ConditionsOperation in experiment
86.5% With hydrogenchloride In di-isopropyl ether at 20℃; for 5 h; The pinanediol boronate ester (5 g) of compound of formula Tb was mixed with amixture of concentrated hydrochloric acid (5 mL) and boric acid (1.9 g) indiisopropyl ether (100 mL) at ambient temperature. The reaction mixture wasstirred for 5 hours and solid was filtered and washed with diisopropyl ether (25mL). The isolated solid was dried under vacuum to obtain Txazomib. (Yield: 86.5percent)
Reference: [1] Patent: WO2018/158697, 2018, A1, . Location in patent: Page/Page column 25
  • 2
  • [ 1201903-02-7 ]
  • [ 1072833-77-2 ]
YieldReaction ConditionsOperation in experiment
76.5% With hydrogenchloride; Dihydroxy-isobutyl-boran In methanol; hexane; water Compound VI (317 mg, 0.49 mmol) was dissolved in 3 mL of MeOH and isobutylboronic acid (247 mg,2.43 mmol), n-hexane (3 mL) and IN HCl (1.2 mL, 1.2 mmol) were added and the reaction stirred overnight.TLC detection reaction, n-hexane The methanol phase was washed once with MeOH (2 x 3 mL) and n-hexane (3 mL). The methanol, CH2Cl2 (2 x 2 mL) The aqueous phase was washed twice with saturated brine (3 x 5 mL) to the aqueous phase. The solvent was distilled off under reduced pressure and separated by column chromatography A yield of 76.5percent was obtained from 193 mg of pure product.
Reference: [1] Patent: CN106916177, 2017, A, . Location in patent: Paragraph 0156; 0165; 0166
  • 3
  • [ 29022-11-5 ]
  • [ 50-79-3 ]
  • [ 1072833-77-2 ]
Reference: [1] RSC Advances, 2018, vol. 8, # 6, p. 3343 - 3347
  • 4
  • [ 50-79-3 ]
  • [ 1072833-77-2 ]
Reference: [1] Patent: CN106608883, 2017, A,
[2] Patent: CN106916177, 2017, A,
[3] Patent: WO2018/158697, 2018, A1,
  • 5
  • [ 667403-46-5 ]
  • [ 1072833-77-2 ]
Reference: [1] Patent: CN106608883, 2017, A,
[2] Patent: CN106916177, 2017, A,
[3] Patent: WO2018/158697, 2018, A1,
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