[ CAS No. 1012054-59-9 ] {[proInfo.proName]}

Name: 1012054-59-9|7-((4-((3-Ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)oxy)-N-hydroxyheptanamide|98%
Brand: Ambeed
SKU: A165599
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Quality Control of [ 1012054-59-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1012054-59-9 ]

SDS Specification

Alternatived Products of [ 1012054-59-9 ]

Product Details of [ 1012054-59-9 ]

CAS No. :	1012054-59-9	MDL No. :	MFCD15528940
Formula :	C₂₄H₂₆N₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLIVFNIUGLLCEK-UHFFFAOYSA-N
M.W :	434.49	Pubchem ID :	24756910
Synonyms :		Chemical Name :	7-((4-((3-Ethynylphenyl)amino)-7-methoxyquinazolin-6-yl)oxy)-N-hydroxyheptanamide

Calculated chemistry of [ 1012054-59-9 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.57
TPSA :	105.6 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.0104 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000548 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.0000111 mg/ml ; 0.0000000255 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

Safety of [ 1012054-59-9 ]

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 [ 1012054-59-9 ]

* 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 [ 1012054-59-9 ]
Downstream synthetic route of [ 1012054-59-9 ]

[ 1012054-59-9 ] Synthesis Path-Upstream 1~16

1
[ 1012920-21-6 ]
[ 1012054-59-9 ]

Yield	Reaction Conditions	Operation in experiment
41%	With potassium hydroxide; hydroxylamine hydrochloride In methanol at 0℃; for 0.166667 h;	Step 8b. 7-(4-(3-Ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide (Compound 12); The title compound 12 was prepared as a grey solid (100 mg, 41percent) from compound 0113-12 (250 mg, 0.56 mmol) using a procedure similar to that described for compound 1 (Example 1): m.p. 171.8177.2° C. (dec); LCMS: 435 [M+1]⁺; ¹H NMR (DMSO-d₆): δ1.36 (m, 2H), 1.52 (m, 4H), 1.83 (m, 2H), 1.97 (m, 2H), 3.94 (s, 3H), 4.14 (t, J=6.3 Hz, 2H), 4.20 (s, 1H), 7.21 (m, 2H), 7.41 (t, J=8.1 Hz, 1H), 7.83 (s, 1H), 7.90 (d, J=8.1 Hz, 1H), 8.00 (s, 1H), 8.50 (s, 1H), 8.66 (s, 1H), 9.48 (s, 1H), 10.35 (s, 1H).

Reference： [1] Patent: US2009/76022, 2009, A1, . Location in patent: Page/Page column 68

2
[ 29823-18-5 ]
[ 1012054-59-9 ]