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Chemistry
Heterocyclic Building Blocks
Organoboron
imidazolyl-pyrimidine
2-(1H-Imidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
Chemistry
Heterocyclic Building Blocks
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imidazolyl-pyrimidine

[ CAS No. 1160790-26-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1160790-26-0
Chemical Structure| 1160790-26-0
Structure of 1160790-26-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1160790-26-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1160790-26-0 ]

SDS Specification
Alternatived Products of [ 1160790-26-0 ]

Product Details of [ 1160790-26-0 ]

CAS No. :1160790-26-0 MDL No. :MFCD11878350
Formula : C13H17BN4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BCWMEGZPVCVYPQ-UHFFFAOYSA-N
M.W : 272.11 Pubchem ID :49758776
Synonyms :

Calculated chemistry of [ 1160790-26-0 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.46
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.63
TPSA : 62.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : -0.23
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.68 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.83 mg/ml ; 0.00672 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0451 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.16

Safety of [ 1160790-26-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1160790-26-0 ]

* 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 [ 1160790-26-0 ]

[ 1160790-26-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1160790-26-0 ]
  • [ 1160790-23-7 ]
  • [ 1160790-25-9 ]
YieldReaction ConditionsOperation in experiment
33% Stage #1: 2-(1H-imidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2-(3-ethylureido)benzo[d]thiazol-5-yl trifluoromethanesulfonate With potassium phosphate In water; N,N-dimethyl-formamide for 0.25h; Stage #2: In water; N,N-dimethyl-formamide at 85℃; for 4.25h; 28 A solution of 2-(3-ethylureido)benzo[d]thiazol-5-yl trifluoromethanesulfonate III (0.075 g, 0.20 mmol), 2-(1 H-imidazol-1 -yl)-5-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2- yl)pyrimidine (0.11 g, 0.40 mmol) and K3PO4 (0.13 g, 0.60 mmol) in DMF-H2O (7.0 mL, 5:2) was degassed by flushing with nitrogen for 15 min. Dichlorobis(triphenylphosphine)-palladium(ll) (0.014 g, 0.020 mmol) was then added to the reaction mixture followed by degassing with nitrogen for another 15 min. The resulting reaction mixture was then heated to 850C for 4 h. After the completion of the reaction (TLC monitoring), the reaction mixture was cooled to room temperature and poured onto ice-cold water followed by extraction with EtOAc (2 x 100 mL). The combined organics was washed with brine, dried (Na2SO4), filtered and concentrated under reduced pressure. The crude was then purified over silica gel (100-200 M, 3.0% MeOH-DCM) to obtain the desired product (0.025 g, 33%). 1H-NMR (400 MHz, DMSO-d6): δ 1.10 (t, J= 7.20 Hz, 3H), 3.19 (m, 2H)1 6.74 (br s, 1 H), 7.18 (s, 1H), 7.68 (dd, J= 1.60 and 8.40 Hz, 1 H), 8.0 (s, 1 H), 8.06 (d, J= 8.40 Hz, 1 H), 8.10 (s, 1H), 8.64 (s, 1 H), 9.27 (s, 2H) and 10.78 (br s, 1 H). MS: 366.12 (M+H)+. Qualitative HPLC Purity (Acquity BEH C-18, 100 x 2.1 mm, 268 nm): 96.87% (Rt = 3.89 min).
Reference： [1]Current Patent Assignee: SPERO THERAPEUTICS INC - WO2009/74812, 2009, A1 Location in patent: Page/Page column 39

Tags: 1160790-26-0 synthesis path| 1160790-26-0 SDS| 1160790-26-0 COA| 1160790-26-0 purity| 1160790-26-0 application| 1160790-26-0 NMR| 1160790-26-0 COA| 1160790-26-0 structure

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Heterocyclic Building Blocks
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imidazolyl-pyrimidine
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Pyrimidines
imidazolyl-pyrimidine
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Organoboron
Chemistry
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Historical Records

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[ 1160790-26-0 ]

Organoboron

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[ 1402240-42-9 ]

2-(4-Methyl-1H-imidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

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Esters

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Related Parent Nucleus of
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Imidazoles

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