Alternatived Products of [ 36316-88-8 ]
Product Details of [ 36316-88-8 ]
CAS No. : 36316-88-8
MDL No. : MFCD17012279
Formula :
C10 H6 I2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : JEVDBSPYZIVTGM-UHFFFAOYSA-N
M.W : 379.96
Pubchem ID : 118948
Synonyms :
Calculated chemistry of [ 36316-88-8 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.0
Num. rotatable bonds :
0
Num. H-bond acceptors :
0.0
Num. H-bond donors :
0.0
Molar Refractivity :
69.38
TPSA :
0.0 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.15 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.72
Log Po/w (XLOGP3) :
4.88
Log Po/w (WLOGP) :
4.05
Log Po/w (MLOGP) :
4.99
Log Po/w (SILICOS-IT) :
4.9
Consensus Log Po/w :
4.31
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.89
Solubility :
0.000493 mg/ml ; 0.0000013 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.62
Solubility :
0.00922 mg/ml ; 0.0000243 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.91
Solubility :
0.000466 mg/ml ; 0.00000123 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.34
Application In Synthesis of [ 36316-88-8 ]
* 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.
Upstream synthesis route of [ 36316-88-8 ]
Downstream synthetic route of [ 36316-88-8 ]
1
[ 721917-01-7 ]
[ 36316-88-8 ]
Yield Reaction Conditions Operation in experiment
ueber 2,6-Bis-chloromercurio-naphthalin;
2
[ 91-20-3 ]
[ 612-55-5 ]
[ 90-14-2 ]
[ 36316-88-8 ]
Yield Reaction Conditions Operation in experiment
With faujasite zeolite KX; iodine; oxygen at 250℃; Ea; var. temp., iodine conc., oxygen conc., and zeolite modifications; also 2-iodonaphthalene;
With air; fuajasite zeolite KX; iodine at 250℃; Yield given. Yields of byproduct given;
Reference:
[1]Tustin, Gerald C.; Rule, Mark
[Journal of Catalysis, 1994, vol. 147, # 1, p. 186 - 198]
[2]Tustin, Gerald C.; Rule, Mark
[Journal of Catalysis, 1994, vol. 147, # 1, p. 186 - 198]
3
[ 13827-62-8 ]
[ 36316-88-8 ]
4
[ 2243-67-6 ]
[ 36316-88-8 ]
Yield Reaction Conditions Operation in experiment
With potassium iodide; sodium nitrite In acetic acid
5
[ 581-43-1 ]
[ 36316-88-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: aq. NH3 ; (NH4 )2SO4 ; Na2 SO3
2: NaNO2 ; KI / acetic acid
6
[ 36316-88-8 ]
[ 135-19-3 ]
2-hydroxy-2',6’-diiodo-1,1'-binaphthyl
[ No CAS ]
Yield Reaction Conditions Operation in experiment
43%
Stage #1: 2,6-diiodonaphthalene With acetic acid; 3-chloro-benzenecarboperoxoic acid In water at 40℃; for 3h;
Stage #2: β-naphthol In water at 25℃; for 2h;
Reference:
[1]Hori, Mitsuki; Guo, Jing-Dong; Yanagi, Tomoyuki; Nogi, Keisuke; Sasamori, Takahiro; Yorimitsu, Hideki
[Angewandte Chemie - International Edition, 2018, vol. 57, # 17, p. 4663 - 4667][Angew. Chem., 2018, vol. 130, # 17, p. 4753 - 4757,5]
7
[ 152873-82-0 ]
[ 36316-88-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; 1,1'-bis-(diphenylphosphino)ferrocene / 1,4-dioxane / 8 h / 80 °C / Schlenk technique; Inert atmosphere
2: sodium iodide; chloroamine-T / tetrahydrofuran; water / 8 h / 50 °C
Reference:
[1]Hori, Mitsuki; Guo, Jing-Dong; Yanagi, Tomoyuki; Nogi, Keisuke; Sasamori, Takahiro; Yorimitsu, Hideki
[Angewandte Chemie - International Edition, 2018, vol. 57, # 17, p. 4663 - 4667][Angew. Chem., 2018, vol. 130, # 17, p. 4753 - 4757,5]
8
2,6-diborylnaphthalene
[ No CAS ]
[ 36316-88-8 ]
Yield Reaction Conditions Operation in experiment
1 g
With chloroamine-T; sodium iodide In tetrahydrofuran; water at 50℃; for 8h;
Reference:
[1]Hori, Mitsuki; Guo, Jing-Dong; Yanagi, Tomoyuki; Nogi, Keisuke; Sasamori, Takahiro; Yorimitsu, Hideki
[Angewandte Chemie - International Edition, 2018, vol. 57, # 17, p. 4663 - 4667][Angew. Chem., 2018, vol. 130, # 17, p. 4753 - 4757,5]
9
[ 36316-88-8 ]
[ 15764-16-6 ]
4-methyl-2-((9-methyltetraphen-3-yl)methyl)benzaldehyde
[ No CAS ]
Yield Reaction Conditions Operation in experiment
44%
With palladium diacetate; silver trifluoroacetate; acetic acid; glycine In water at 100℃; for 36h; Sealed tube;
Reference:
[1]Tang, Ming; Yu, Qinqin; Wang, Ziqi; Zhang, Chen; Sun, Bing; Yi, Ying; Zhang, Fang-Lin
[Organic Letters, 2018, vol. 20, # 23, p. 7620 - 7623]
10
[ 5779-72-6 ]
[ 36316-88-8 ]
6,6'-(naphthalene-2,6-diylbis(methylene))bis(3,4-dimethylbenzaldehyde)
[ No CAS ]
Yield Reaction Conditions Operation in experiment
54%
With palladium diacetate; silver trifluoroacetate; acetic acid; glycine In water at 100℃; for 36h; Sealed tube;
Reference:
[1]Tang, Ming; Yu, Qinqin; Wang, Ziqi; Zhang, Chen; Sun, Bing; Yi, Ying; Zhang, Fang-Lin
[Organic Letters, 2018, vol. 20, # 23, p. 7620 - 7623]
11
[ 36316-88-8 ]
2,10-dimethylnaphtho[2,3-c]tetraphene
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: palladium diacetate; silver trifluoroacetate; acetic acid; glycine / water / 36 h / 100 °C / Sealed tube
2: trifluorormethanesulfonic acid / chloroform / 5 h / 20 °C / Sealed tube
Reference:
[1]Tang, Ming; Yu, Qinqin; Wang, Ziqi; Zhang, Chen; Sun, Bing; Yi, Ying; Zhang, Fang-Lin
[Organic Letters, 2018, vol. 20, # 23, p. 7620 - 7623]