1256353-15-7|8-Bromopyrido[4,3-d]pyrimidin-4(3H)-one| Ambeed

Alternatived Products of [ 1256353-15-7 ]

Product Details of [ 1256353-15-7 ]

CAS No. :	1256353-15-7	MDL No. :	MFCD19689556
Formula :	C₇H₄BrN₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFHMLXRGCLNKJI-UHFFFAOYSA-N
M.W :	226.03	Pubchem ID :	135741639
Synonyms :

Calculated chemistry of [ 1256353-15-7 ] Expand+

Safety of [ 1256353-15-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1256353-15-7 ]

* 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 [ 1256353-15-7 ]

[ 1256353-15-7 ] Synthesis Path-Downstream 1~7

1
4-amino-5-bromonicotinic acid [ No CAS ]
[ 77287-34-4 ]
[ 1256353-15-7 ]

Yield	Reaction Conditions	Operation in experiment
37%	at 180.0℃; for 4.0h;	Step A: A suspension of 4-amino-5-bromonicotinic acid (U.S. Pat. No. 3,950,160) (5.00 g, 23.0 mmol) in formamide (6.4 niL) was heated at 180 0C for 4 hours and then cooled to room temperature. Water was added, and the solid was filtered and dried under high vacuum to afford 8-bromopyrido[4,3-J]pyrimidin-4-ol (1.95 g, 37%).

Reference： [1]Patent: WO2011/25938,2011,A2 .Location in patent: Page/Page column 88

2
[ 1256353-15-7 ]
[ 1269421-61-5 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; In N,N-dimethyl-formamide; for 5.0h;Reflux;	Step B: 8-Bromopyrido[4,3-

Reference： [1]Patent: WO2011/25938,2011,A2 .Location in patent: Page/Page column 88

3
[ 1256353-15-7 ]
[ 1269421-62-6 ]

Reference： [1]Patent: WO2011/25938,2011,A2

4
[ 1256353-15-7 ]
[ 1269421-63-7 ]

Reference： [1]Patent: WO2011/25938,2011,A2

5
[ 1256353-15-7 ]
[ 1269421-60-4 ]

Reference： [1]Patent: WO2011/25938,2011,A2

6
[ 1256353-15-7 ]
[ 1269421-69-3 ]

Reference： [1]Patent: WO2011/25938,2011,A2

7
[ 1256353-15-7 ]
[ 1269420-22-5 ]

Reference： [1]Patent: WO2011/25938,2011,A2

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[ 1256353-15-7 ]

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Ghs Precautionary Statements

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Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.86
TPSA :	58.64 Å²

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) :	-7.44 cm/s

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.1

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

Log S (ESOL) :	-2.07
Solubility :	1.94 mg/ml ; 0.00859 mol/l
Class :	Soluble
Log S (Ali) :	-1.13
Solubility :	16.9 mg/ml ; 0.075 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0428 mg/ml ; 0.000189 mol/l
Class :	Soluble

Product Details of [ 1256353-15-7 ]

Calculated chemistry of [ 1256353-15-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1256353-15-7 ]

Application In Synthesis of [ 1256353-15-7 ]

[ 1256353-15-7 ] Synthesis Path-Downstream 1~7

Technical Information