Alternatived Products of [ 1201844-77-0 ]
Product Details of [ 1201844-77-0 ]
CAS No. : 1201844-77-0
MDL No. : MFCD26400835
Formula :
C10 H8 BrNO
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CZBFNDVOWSXIFQ-UHFFFAOYSA-N
M.W :
238.08
Pubchem ID : 66665222
Synonyms :
Calculated chemistry of [ 1201844-77-0 ]
Physicochemical Properties
Num. heavy atoms :
13
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.1
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
55.94
TPSA :
22.12 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) :
-5.73 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.47
Log Po/w (XLOGP3) :
2.85
Log Po/w (WLOGP) :
3.01
Log Po/w (MLOGP) :
2.19
Log Po/w (SILICOS-IT) :
3.1
Consensus Log Po/w :
2.72
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.61
Solubility :
0.0578 mg/ml ; 0.000243 mol/l
Class :
Soluble
Log S (Ali) :
-2.97
Solubility :
0.253 mg/ml ; 0.00106 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.69
Solubility :
0.00489 mg/ml ; 0.0000206 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.74
Safety of [ 1201844-77-0 ]
Application In Synthesis of [ 1201844-77-0 ]
* 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.
Upstream synthesis route of [ 1201844-77-0 ]
Downstream synthetic route of [ 1201844-77-0 ]
1
[ 67-56-1 ]
[ 552330-94-6 ]
[ 1201844-77-0 ]
Yield Reaction Conditions Operation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 23℃; for 18h;
EXAMPLE 4; N-(2-chloro-5-(3-methoxy-6-quinolinyl)-3-pyridinyl)-4- fluorobenzenesulfonamide; (1) 6-bromo-3-methoxyquinoline:; A mixture of <strong>[552330-94-6]6-bromoquinolin-3-ol</strong> (2000 mg, 8926 mumol), methanol (361 mul, 8926 mumol), triphenylphosphine (2068 mul, 8926 mumol), and diisopropyl azodicarboxylate (1805 mul, 8926 mumol) in THF (20 mL) was stirred at 23 0C for 18 hours. The reaction was first concentrated under reduced pressure then partitioned between EtOAc (60 mL) and 5% NaHCtheta3 (30 mL). The separated organic layer was dried over MgSO4, concentrated under reduced pressure, and then purified on silica (120 g) eluting with 10% isocratic EtOAc/Hex. MS (ESI pos. ion) m/z calc'd for Ci0H8BrNO: 238.0/240.0; found 237.0/ 239.0. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 3.95 (s, 3 H) 7.26 (s, 1 H) 7.62 (dd, J=8.90, 2.25 Hz, 1 H) 7.87 - 7.93 (m, 2 H) 8.66 (d, J=2.74 Hz, 1 H).
2
[ 1201844-77-0 ]
5-(8-fluoro-3-(1-(3-methoxyquinolin-6-yl)ethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole
[ No CAS ]
3
[ 1201844-77-0 ]
C22 H21 FN6 O2
[ No CAS ]
4
[ 1201844-77-0 ]
C22 H21 FN6 O2
[ No CAS ]
5
[ 1201844-77-0 ]
tert-butyl 2-Fluoro-2-(3-methoxyquinolin-6-yl)propanoate
[ No CAS ]
6
[ 1201844-77-0 ]
2-(3-methoxyquinolin-6-yl)propanoic acid hydrochloride
[ No CAS ]
7
[ 1201844-77-0 ]
N'-(3-fluoro-5-(3-methylisoxazol-5-yl)pyridin-2-yl)-2-(3-methoxyquinolin-6-yl)propanehydrazide
[ No CAS ]
8
[ 1201844-77-0 ]
(R)-6-(1-(8-fluoro-6-(1-methyl-1H-imidazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-methoxyquinoline
[ No CAS ]
(S)-6-(1-(8-fluoro-6-(1-methyl-1H-imidazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-methoxyquinoline
[ No CAS ]
9
[ 1201844-77-0 ]
(R)-6-(1-(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-methoxyquinoline
[ No CAS ]
(S)-6-(1-(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-methoxyquinoline
[ No CAS ]
10
[ 1201844-77-0 ]
(R)-5-(8-fluoro-3-(1-(3-methoxyquinolin-6-yl)ethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole
[ No CAS ]
(S)-5-(8-fluoro-3-(1-(3-methoxyquinolin-6-yl)ethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole
[ No CAS ]
11
[ 20487-40-5 ]
[ 1201844-77-0 ]
[ 1002310-24-8 ]
12
[ 1201844-77-0 ]
[ 73183-34-3 ]
3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
[ No CAS ]
Yield Reaction Conditions Operation in experiment
62.9%
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,2-dimethoxyethane; at 80.0℃; for 4.0h;Inert atmosphere;
6-Bromo-3-methoxyquinoline 34a (120 mg, 0.5 mmol, prepared according to the method disclosed in the patent application "WO2012009194A1"), bis(pinacolato)diboron (192 mg, 0.76 mmol), [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium (74 mg, 0.1 mmol) and potassium acetate (148 mg, 1.5 mmol) were dissolved successively in 15 mL of dimethyl ether under an argon atmosphere. The reaction solution was heated to 80C, and stirred for 4 hours. The reaction was stopped, and the reaction solution was cooled to room temperature and filtrated. The filtrate was concentrated under reduced pressure, and the residue was purified by CombiFlash rapid preparation instrument with elution system B to obtain the title product 34b (90 mg), yield: 62.9%. MS m/z (ESI): 286.1 [M+1].
13
[ 1201844-77-0 ]
6-(3-methoxyquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine
[ No CAS ]