Alternatived Products of [ 1002128-86-0 ]
Product Details of [ 1002128-86-0 ]
CAS No. : 1002128-86-0
MDL No. : MFCD07375149
Formula :
C9 H14 BN3 O2
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 ]
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 ]
1
[ 1002127-25-4 ]
[ 1002128-86-0 ]
C23 H24 F3 N3 O2
[ No CAS ]
Yield Reaction Conditions Operation 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;
Reference:
[1]Saku, Osamu; Ishida, Hiroshi; Atsumi, Eri; Sugimoto, Yoshiyuki; Kodaira, Hiroshi; Kato, Yoshimitsu; Shirakura, Shiro; Nakasato, Yoshisuke
[Journal of Medicinal Chemistry, 2012, vol. 55, # 7, p. 3436 - 3451]
2
[ 1002128-86-0 ]
[ 1435972-38-5 ]
[ 1435972-32-9 ]
Yield Reaction Conditions Operation in experiment
With tetrakis(triphenylphosphine) palladium(0) ; sodium carbonate In N,N-dimethyl-formamide at 120 - 150℃; Microwave irradiation;
Reference:
[1]Plummer, Mark S.; Cornicelli, Joseph; Roark, Howard; Skalitzky, Donald J.; Stankovic, Charles J.; Bove, Susan; Pandit, Jayvardhan; Goodman, Annise; Hicks, James; Shahripour, Aurash; Beidler, David; Lu, Xiao Kang; Sanchez, Brian; Whitehead, Christopher; Sarver, Ron; Braden, Timothy; Gowan, Richard; Shen, Xi Qiang; Welch, Katherine; Ogden, Adam; Sadagopan, Nalini; Baum, Heidi; Miller, Howard; Banotai, Craig; Spessard, Cindy; Lightle, Sandra
[Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 11, p. 3443 - 3447]
3
[ 1002128-86-0 ]
NH2 -Leu-Phe-Gly-Gly-Sec(TNP)-Gly-Leu-Leu-Lys-Asn-Lys-CONH2
[ No CAS ]
C61 H100 N18 O12 Se
[ No CAS ]
Yield Reaction Conditions Operation in experiment
91 %Chromat.
With [2,2]bipyridinyl; copper(II) sulfate In ethanol; water at 37℃; for 1h; Sonication; chemoselective reaction;