[ CAS No. 1028486-01-2 ] {[proInfo.proName]}

Name: 1028486-01-2|4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid|98%
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SKU: A102516
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Quality Control of [ 1028486-01-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1028486-01-2 ]

SDS Specification

Alternatived Products of [ 1028486-01-2 ]

Product Details of [ 1028486-01-2 ]

CAS No. :	1028486-01-2	MDL No. :	MFCD16621243
Formula :	C₂₇H₂₀ClFN₄O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLHFILGSQDJULK-UHFFFAOYSA-N
M.W :	518.92	Pubchem ID :	24771867
Synonyms :	MLN 8237	Chemical Name :	4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid

Calculated chemistry of [ 1028486-01-2 ]

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	141.24
TPSA :	105.93 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	5.02
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	5.89
Consensus Log Po/w :	4.48

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.3
Solubility :	0.000258 mg/ml ; 0.000000497 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.98
Solubility :	0.0000537 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.16
Solubility :	0.0000000356 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.12

Safety of [ 1028486-01-2 ]

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 [ 1028486-01-2 ]

* 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 [ 1028486-01-2 ]
Downstream synthetic route of [ 1028486-01-2 ]

[ 1028486-01-2 ] Synthesis Path-Upstream 1~8

1
[ 1028486-08-9 ]
[ 869367-33-9 ]
[ 1028486-01-2 ]

Yield	Reaction Conditions	Operation in experiment
80%	Stage #1: With potassium carbonate In methanol at 50 - 55℃; for 24 h; Stage #2: With hydrogenchloride In methanol; water at 20 - 55℃; for 2 h;	4-{f9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-rf1[2lbenzazepin-2- ynamino)-2-methoxybenzoic acid (Formula II)[0156] Into a reactor was added 6 (3.81kg, 15.5mol), potassium carbonate (4.3kg, 31.1mol), 9 (5.27kg, 14.1mol) and methanol (63L). The suspension was warmed to 50 to 55 °C and stirred for a minimum of 24h until >96.0percent conversion was obtained by HPLC analysis. Methanol (10L) and water (37L) were added while maintaining the temperature between 50 and 55 °C. The pH of the mixture was adjusted to 3.0 to 4.0 using 7percent w/ w HC1 (prepared from 7.0kg of concentrated HQ and 24L of water) while maintaining the temperature between 50 and 55 °C. The suspension was cooled to 20 to 25 °C over a minimum of lh and stirred for at least 60min. The resulting suspension was filtered and washed with water (2 x 26.3L) at 50 to 55 °C and methanol (2 x 10L) at 20 to 25 °C. The wet cake was dried at 45 to 50 °C under vacuum to provide 5.85kg (80percent yield) of Formula (II). 3/4 NMR (300 MHz, DMSO-d₆) δ 12.07 (s, IH), 10.22(s, IH), 8.72 (s, IH), 8.29 (d, J=8.8 Hz, IH), 7.95 (s, IH), 7.80 (dd, J=2.4, 8.9 Hz, IH), 7.70 (d, J=8.8 Hz, IH), 7.39 (m, 3H), 7.21 (s, IH), 6.89 (s, 2H), 3.82 (s, 6H); MS (ESI) m/z MS (ESI) m/z 517.2 (M - H⁺, 45percent).

Reference： [1] Patent: WO2011/103089, 2011, A1, . Location in patent: Page/Page column 45

2
[ 1028486-10-3 ]
[ 1028486-01-2 ]

Reference： [1] Patent: WO2008/63525, 2008, A1, . Location in patent: Page/Page column 29-30

3
[ 869365-97-9 ]
[ 1028486-01-2 ]