Home Cart 0 Sign in  
X

[ CAS No. 1261671-86-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1261671-86-6
Chemical Structure| 1261671-86-6
Chemical Structure| 1261671-86-6
Structure of 1261671-86-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 1261671-86-6 ]

Related Doc. of [ 1261671-86-6 ]

Alternatived Products of [ 1261671-86-6 ]
Product Citations

Product Details of [ 1261671-86-6 ]

CAS No. :1261671-86-6 MDL No. :MFCD18410283
Formula : C11H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :NBDRWCNQCJIOFN-UHFFFAOYSA-N
M.W : 232.08 Pubchem ID :98040758
Synonyms :

Calculated chemistry of [ 1261671-86-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.36
TPSA : 23.79 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 : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.1
Solubility : 0.0183 mg/ml ; 0.0000788 mol/l
Class : Moderately soluble
Log S (Ali) : -3.77
Solubility : 0.0398 mg/ml ; 0.000171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.02
Solubility : 0.00223 mg/ml ; 0.00000959 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.89

Safety of [ 1261671-86-6 ]

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 [ 1261671-86-6 ]

* 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 [ 1261671-86-6 ]

[ 1261671-86-6 ] Synthesis Path-Downstream   1~8

  • 1
  • potassiumhexacyanoferrate(II) trihydrate [ No CAS ]
  • [ 1261671-86-6 ]
  • [ 5690-48-2 ]
YieldReaction ConditionsOperation in experiment
81% With palladium diacetate; sodium carbonate In N,N-dimethyl acetamide at 120℃; for 3h; Inert atmosphere;
  • 2
  • [ 62456-34-2 ]
  • copper(l) cyanide [ No CAS ]
  • [ 1261671-86-6 ]
YieldReaction ConditionsOperation in experiment
53% Stage #1: 1-amino-8-bromonaphthalene With sulfuric acid In water at 0℃; for 0.333333h; Stage #2: copper(l) cyanide With sodium nitrite In water at 20 - 50℃; for 4h;
  • 3
  • [ 204-03-5 ]
  • [ 1261671-86-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogen bromide; copper / water / 12.5 h / 20 °C / Reflux 2.1: sulfuric acid / water / 0.33 h / 0 °C 2.2: 4 h / 20 - 50 °C
  • 4
  • [ 479-27-6 ]
  • [ 1261671-86-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: acetic acid; isopentyl nitrite / ethanol 2.1: hydrogen bromide; copper / water / 12.5 h / 20 °C / Reflux 3.1: sulfuric acid / water / 0.33 h / 0 °C 3.2: 4 h / 20 - 50 °C
  • 5
  • [ 1261671-86-6 ]
  • tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate [ No CAS ]
  • tert-butyl (S)-2-(cyanomethyl)-4-(7-(8-cyanonaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; ruphos In toluene at 90℃; for 7h;
  • 8
  • [ 1261671-86-6 ]
  • 8-(4-((S)-4-acryloyl-3-(cyanomethyl)piperazin-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-1-naphthonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: caesium carbonate; ruphos; tris-(dibenzylideneacetone)dipalladium(0) / toluene / 7 h / 90 °C 2: hydrogenchloride / acetonitrile; 1,4-dioxane / 0.5 h / 0 °C 3: triethylamine / dichloromethane / 0.5 h / -40 °C
Recommend Products
Same Skeleton Products
Historical Records