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[ CAS No. 30405-78-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 30405-78-8
Chemical Structure| 30405-78-8
Chemical Structure| 30405-78-8
Structure of 30405-78-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 30405-78-8 ]

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Product Details of [ 30405-78-8 ]

CAS No. :30405-78-8 MDL No. :N/A
Formula : C16H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AXKIEAUPICVIPV-UHFFFAOYSA-N
M.W : 232.28 Pubchem ID :11207012
Synonyms :

Calculated chemistry of [ 30405-78-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 75.45
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 3.3
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0527 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (Ali) : -3.73
Solubility : 0.0437 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.00993 mg/ml ; 0.0000428 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 30405-78-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 30405-78-8 ]

* 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.

  • Downstream synthetic route of [ 30405-78-8 ]

[ 30405-78-8 ] Synthesis Path-Downstream   1~32

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  • [ 30405-77-7 ]
  • [ 110175-15-0 ]
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  • [ 552299-18-0 ]
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  • [ 14235-81-5 ]
  • [ 566163-88-0 ]
  • [ 30405-78-8 ]
  • Boc-(E)-ΔAla{β-[2-(4-aminophenyl)ethynyl]-OMe [ No CAS ]
  • Boc-ΔAla{β,β-bis[2-(4-aminophenyl)ethynyl]-OMe [ No CAS ]
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  • [ 79-03-8 ]
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  • [ 847900-39-4 ]
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  • [ 636-98-6 ]
  • PhCH2CH2CO2-terminated Merrifield resin [ No CAS ]
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  • 8
  • [ 591-50-4 ]
  • Mo(CO)6 [ No CAS ]
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  • 9
  • [ 937-31-5 ]
  • Co2(CO)8 [ No CAS ]
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  • 10
  • [ 75867-38-8 ]
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  • C16H8N2 [ No CAS ]
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  • [ 1159105-61-9 ]
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  • DBPyDA [ No CAS ]
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  • [ 1159105-61-9 ]
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  • [ 1234622-41-3 ]
  • 16
  • [ 4185-69-7 ]
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  • PyDA(Cl) [ No CAS ]
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  • [ 71190-35-7 ]
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  • 18
  • [ 861718-54-9 ]
  • [ 540-37-4 ]
  • [ 30405-78-8 ]
YieldReaction ConditionsOperation in experiment
With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; dichloromethane; acetonitrile; at 60℃; for 2h;Inert atmosphere; The gold reagent 1 (25 mmol), arylhalide (25 mmol), [PdCl2(PPh3)2] 1.0 ml of a 1.24 x 10-3 M stock solution in thf, 1.24 x 10-6 mol), CuI (0.5 ml of a 2.47 x 10-3 M stock solution in NCMe, 1.24 x 10-6 mol) were added successively to a vial, topped up to 5 ml with THF and sealed with a rubber septum or crimp-cap. The reactionwas stirred, and heated if indicated, and monitored by GC-MS. For reactions described in Table 3, 50 mmol of aryl iodide was employed. For the reactions described in Table 4, 25 mmol of iodobenzene was added initially. After 3 h of reaction at 35 C, 25 mmol of the second aryl iodide was added, and the reaction allowed to proceed overnight before analysis.
  • 19
  • 4-(2,2-dibromovinyl)-aniline [ No CAS ]
  • [ 30405-78-8 ]
  • 20
  • [ 14235-81-5 ]
  • [ 51560-25-9 ]
  • C24H20N2O2 [ No CAS ]
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  • 21
  • [ 1121-60-4 ]
  • iron(II) bis((trifluoromethyl)sulfonyl)amide [ No CAS ]
  • [ 30405-78-8 ]
  • [Fe4((CCC6H4NCHC5H4N)2)6](8+) [ No CAS ]
  • 22
  • Pt(C5H4NC6H4NH2)4(2+)*2BF4(1-)*0.9CH3CN=[Pt(C5H4NC6H4NH2)4](BF4)2*0.9CH3CN [ No CAS ]
  • [Fe4((CCC6H4NCHC5H4N)2)6](8+) [ No CAS ]
  • 8Fe(2+)*6Pt(2+)*24C5H4NC6H4NCHC5H4N=[Fe8(Pt(C5H4NC6H4NCHC5H4N)4)6](28+) [ No CAS ]
  • [ 30405-78-8 ]
  • 23
  • [ 1198566-41-4 ]
  • [ 30405-78-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In methanol; at 20℃; for 42h; (3) 4,4'-Diaminodiphenyldiacetylene. To a suspension of 1.25 g(2.89 mmol) of compound 2 in 110 mL of MeOH was added125 mL of concentrated HCl, and the mixture was stirredfor 42 h at room temperature. The supernate was pipettedoff, and the solid was stirred in 100 mL of acetone overnight,after which it was filtered off, washed four times with 15 mLof acetone, and pumped dry.
  • 24
  • [ 317842-48-1 ]
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  • 26
  • [ 14235-81-5 ]
  • [ 536-74-3 ]
  • [ 886-66-8 ]
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  • 4-(phenylbuta-1,3-diyn-1-yl)aniline [ No CAS ]
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  • [ 14235-81-5 ]
  • [ 705-31-7 ]
  • 4-((4-(trifluoromethyl)phenyl)buta-1,3-diyn-1-yl)aniline [ No CAS ]
  • [ 30405-78-8 ]
  • [ 151362-06-0 ]
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  • [ 14235-81-5 ]
  • [ 768-60-5 ]
  • [ 22779-05-1 ]
  • 4-((4-methoxyphenyl)buta-1,3-diyn-1-yl)aniline [ No CAS ]
  • [ 30405-78-8 ]
  • 29
  • [ 14235-81-5 ]
  • [ 42472-69-5 ]
  • 1-(4-((4-aminophenyl)buta-1,3-diyn-1-yl)phenyl)ethanone [ No CAS ]
  • [ 30405-78-8 ]
  • [ 217451-41-7 ]
  • 30
  • [ 775-12-2 ]
  • [ 30405-78-8 ]
  • (E)-4,4'-(2-(diphenylsilyl)but-1-en-3-yne-1,4-diyl)dianiline [ No CAS ]
  • 31
  • [ 30405-78-8 ]
  • [ 1200-22-2 ]
  • C24H24N2OS2 [ No CAS ]
  • 32
  • [ 30405-78-8 ]
  • C52H68N2O3S2 [ No CAS ]
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