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[ CAS No. 1002128-86-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1002128-86-0
Chemical Structure| 1002128-86-0
Structure of 1002128-86-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1002128-86-0 ]

CAS No. :1002128-86-0 MDL No. :MFCD07375149
Formula : C9H14BN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFPMJXGMHDIKLK-UHFFFAOYSA-N
M.W : 207.04 Pubchem ID :46739764
Synonyms :

Calculated chemistry of [ 1002128-86-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.31
TPSA : 69.48 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) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : -1.23
Log Po/w (MLOGP) : -0.61
Log Po/w (SILICOS-IT) : -1.12
Consensus Log Po/w : -0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 5.89 mg/ml ; 0.0284 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 7.59 mg/ml ; 0.0367 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 11.0 mg/ml ; 0.0532 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 1002128-86-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1002128-86-0 ]

* 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 [ 1002128-86-0 ]

[ 1002128-86-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1002127-25-4 ]
  • [ 1002128-86-0 ]
  • C23H24F3N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); trifuran-2-yl-phosphane; sodium carbonate In 1,4-dioxane; water at 70℃; for 4.5h; Inert atmosphere;
  • 3
  • [ 1002128-86-0 ]
  • NH2-Leu-Phe-Gly-Gly-Sec(TNP)-Gly-Leu-Leu-Lys-Asn-Lys-CONH2 [ No CAS ]
  • C61H100N18O12Se [ No CAS ]
YieldReaction ConditionsOperation in experiment
91 %Chromat. With [2,2]bipyridinyl; copper(II) sulfate In ethanol; water at 37℃; for 1h; Sonication; chemoselective reaction;
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