Home Cart 0 Sign in  

[ CAS No. 90430-14-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90430-14-1
Chemical Structure| 90430-14-1
Structure of 90430-14-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 90430-14-1 ]

Related Doc. of [ 90430-14-1 ]

Alternatived Products of [ 90430-14-1 ]

Product Details of [ 90430-14-1 ]

CAS No. :90430-14-1 MDL No. :MFCD02258769
Formula : C7H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZJKNRZBDZNVNRX-UHFFFAOYSA-N
M.W : 204.06 Pubchem ID :2759293
Synonyms :

Calculated chemistry of [ 90430-14-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.18
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.67 mg/ml ; 0.00817 mol/l
Class : Soluble
Log S (Ali) : -1.52
Solubility : 6.18 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 3.07 mg/ml ; 0.0151 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 90430-14-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90430-14-1 ]

* 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 [ 90430-14-1 ]

[ 90430-14-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 90430-14-1 ]
  • [ 149505-94-2 ]
YieldReaction ConditionsOperation in experiment
93% With sodium hydrogencarbonate In methanol at 20℃; for 24h;
87% With sodium hydrogencarbonate In methanol at 20℃; for 20h;
86% With sodium hydrogencarbonate In methanol at 20℃; for 20h; Inert atmosphere;
86% With sodium hydrogencarbonate In methanol at 20℃; for 20h;
In 1,4-dioxane; water at 20℃; for 4h; 30.A A solution of 4.3 g (21 mmol) of 4-hydroxybenzylamine hydrobromide and 5.49 g (65 mmol) NaHCO3 in 17 ml dioxane and 4 ml of water was treated with 5.06 g (23 mmol) di-tert-butyl dicarbonate and stirred for 4 h at room temperature. The organic phase was extracted with water/dichloromethane (two times), dried (MgSO4), and evaporated to give 4.75 g of the title compound as a colorless oil. MS: 223.1 (M+).
With sodium hydrogencarbonate In methanol at 20℃; 8.a.a fert-Butyl 4-hvdroxybenzylcarbamate[0169] 4-(Aminomethyl)phenol hydrobromide (0.36 g, 1.75 mmol) was dissolved in20 mL MeOH. Boc-anhydride (0.45 g, 2.08 mmol) and NaHCO3 (0.45 g, 5.36 mmol) were added. The mixture was stirred at room temperature over night. The reaction was quenched with water and the product was extracted with CH2Cl2. The combined organic phases were dried (Na2SO4), filtered and concentrated to give 0.48 g of crude product: 1H NMR (400-67-SDI-10975vl Attorney Docket No. 12560-046-228MHz, CDCh) δ 7.15 (d, J= 8.2, 2H), 6.85 - 6.71 (m, 2H), 4.99 (s, IH), 4.76 (s, IH), 4.23 (d, J= 5.5, 2H), 1.48 (s, 9H).
1.79 g With sodium hydroxide In tetrahydrofuran; water at 20℃; for 18h;

Reference: [1]Chichak, Kelly S.; Peters, Andrea J.; Cantrill, Stuart J.; Stoddart, J. Fraser [Journal of Organic Chemistry, 2005, vol. 70, # 20, p. 7956 - 7962]
[2]Prakasam, Thirumurugan; Lusi, Matteo; Nauha, Elisa; Olsen, John-Carl; Sy, Mohamadou; Platas-Iglesias, Carlos; Charbonnière, Loïc J.; Trabolsi, Ali [Chemical Communications, 2015, vol. 51, # 27, p. 5840 - 5843]
[3]Prakasam, Thirumurugan; Lusi, Matteo; Elhabiri, Mourad; Platas-Iglesias, Carlos; Olsen, John-Carl; Asfari, Zouhair; Cianferani-Sanglier, Sarah; Debaene, Francois; Charbonniere, Loic J.; Trabolsi, Ali [Angewandte Chemie - International Edition, 2013, vol. 52, # 38, p. 9956 - 9960][Angew. Chem., 2013]
[4]Prakasam, Thirumurugan; Bilbeisi, Rana A.; Lusi, Matteo; Olsen, John-Carl; Platas-Iglesias, Carlos; Trabolsi, Ali [Chemical Communications, 2016, vol. 52, # 46, p. 7398 - 7401]
[5]Current Patent Assignee: ROCHE HOLDING AG - US2006/4091, 2006, A1 Location in patent: Page/Page column 30
[6]Current Patent Assignee: ACADIA PHARMACEUTICALS INC - WO2010/111353, 2010, A1 Location in patent: Page/Page column 67-68
[7]Johnson, Christopher N.; Adelinet, Christophe; Berdini, Valerio; Beke, Lijs; Bonnet, Pascal; Brehmer, Dirk; Calo, Frederick; Coyle, Joseph E.; Day, Phillip J.; Frederickson, Martyn; Freyne, Eddy J. E.; Gilissen, Ron A. H. J.; Hamlett, Christopher C. F.; Howard, Steven; Meerpoel, Lieven; Mevellec, Laurence; McMenamin, Rachel; Pasquier, Elisabeth; Patel, Sahil; Rees, David C.; Linders, Joannes T. M. [ACS Medicinal Chemistry Letters, 2015, vol. 6, # 1, p. 31 - 36]
Same Skeleton Products
Historical Records