Home Cart 0 Sign in  
X

[ CAS No. 1172534-83-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1172534-83-6
Chemical Structure| 1172534-83-6
Chemical Structure| 1172534-83-6
Structure of 1172534-83-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1172534-83-6 ]

Related Doc. of [ 1172534-83-6 ]

Alternatived Products of [ 1172534-83-6 ]

Product Details of [ 1172534-83-6 ]

CAS No. :1172534-83-6 MDL No. :MFCD12026325
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :UCQVGCGVFICPEY-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :44118314
Synonyms :

Calculated chemistry of [ 1172534-83-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.65
TPSA : 30.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.271 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.88 mg/ml ; 0.00885 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.233 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1172534-83-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1172534-83-6 ]

* 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 [ 1172534-83-6 ]

[ 1172534-83-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 98198-48-2 ]
  • [ 4637-24-5 ]
  • [ 1172534-83-6 ]
YieldReaction ConditionsOperation in experiment
79% To a 40 mL vial with a pressure relief septum were added (1908) 5- bromo-4-methylpyridin-2-amine (5.00 g, 26.7 mmol), DMF (10 mL) and (1909) Nu,Nu-dimethylformamide dimethyl acetal (11.99 mL, 90 mmol). The vial was heated to 130 C for 6 hours. The vial was cooled to room temperature, the volatiles were removed under vacuum. The resulting oil was dissolved in MeOH (5 mL) and pyridine (3.24 mL, 40.1 mmol) and cooled to 0 C. Hydroxylamine-O-sulfonic acid (4.53 g, 40.1 mmol) was added over 15 minutes and the mixture was allowed to warm to room temperature overnight. The solution was concentrated under vacuum. The resulting white solid was partitioned between EtOAc and saturated sodium bicarbonate. The organic layer was separated and the bicarbonate layer was extracted with EtOAc (2 x50 mL). The combined organics were washed with water (50 mL) and brine (50 mL), dried over magnesium sulfate, filtered and concentrated to afford (1910) 6- bromo-7-methyl-[l,2,4]triazolo[l,5-a] pyridine as a white solid. (4.5 g, 21.22 mmol, 79 % yield). LC-MS: M+l= 212/214, rt = 0.70 min., [Al].
Same Skeleton Products
Historical Records