[ CAS No. 61563-26-6 ] {[proInfo.proName]}

Name: 61563-26-6|2,3-Dibromobenzaldehyde|98%
Brand: Ambeed
SKU: A139297
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2D 3D

Structure of 61563-26-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61563-26-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 61563-26-6 ]

SDS Specification

Alternatived Products of [ 61563-26-6 ]

Product Details of [ 61563-26-6 ]

CAS No. :	61563-26-6	MDL No. :	MFCD11520724
Formula :	C₇H₄Br₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEICDMWIZIQEEI-UHFFFAOYSA-N
M.W :	263.91	Pubchem ID :	13381028
Synonyms :

Calculated chemistry of [ 61563-26-6 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.23
TPSA :	17.07 Å²

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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0664 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.434 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0234 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.36

Safety of [ 61563-26-6 ]

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

Application In Synthesis of [ 61563-26-6 ]

* 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 [ 61563-26-6 ]
Downstream synthetic route of [ 61563-26-6 ]

[ 61563-26-6 ] Synthesis Path-Upstream 1~1

1
[ 61563-25-5 ]
[ 61563-26-6 ]

Reference： [1] Patent: US3988339, 1976, A,

[ 61563-26-6 ] Synthesis Path-Downstream 1~15

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 2 Bromine (168 g., 1.05 m.) is added over about one hour, with vigorous stirring, to 117.5 g. (0.47 m.) of 2,3-dibromotoluene at 190C. After the addition is complete, the mixture is cooled to 100C., then 120 cc. of concentrated sulfuric acid is added and the mixture is stirred for one hour at 100C. Temperature is raised to 140C. for 5 minutes, then the mixture is cooled and the reaction is quenched in ice water. The solid is extracted into ether, and the ether extract is washed with water, then dilute aqueous sodium bicarbonate until the acid is completely removed, and filtered. Removing the ether by evaporation gives 2,3-dibromobenzaldehyde as the residue.

2
[ 61563-25-5 ]
[ 61563-26-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; bromine; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate;	EXAMPLE 2 Bromine (168 g., 1.05 mole) is added over about 1 hour, with vigorous stirring, to 117.5 g. (0.47 mole) of <strong>[61563-25-5]2,3-dibromotoluene</strong> at 190 C. After the addition is complete, the mixture is cooled to 100 C., then 120 cc. of concentrated sulfuric acid is added and the mixture is stirred for 1 hour at 100 C. Temperature is raised to 140 C. for five minutes, then the mixture is cooled and the reaction is quenched in ice water. The solid is extracted into ether, and the ether extract is washed with water, then dilute aqueous sodium bicarbonate until the acid is completely removed, and filtered. Removing the ether by evaporation gives 2,3-dibromobenzaldehyde as the residue.

Reference： [1]Patent: US3988339,1976,A

3
[ 61563-26-6 ]
7,8-dibromo-1,2,3,4-tetrahydroisoquinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Using <strong>[61563-26-6]2,3-<strong>[61563-26-6]dibromobenzaldehyde</strong></strong> in place of 2,3-dichlorobenzaldehyde in the procedure of Example 1 gives 7,8-dibromo-1,2,3,4-tetrahydroisoquinoline.

Reference： [1]Patent: US3939164,1976,A

4
[ 1242157-16-9 ]
[ 61563-26-6 ]
2-bromo-6-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-1(2H)-yl)benzaldehyde [ No CAS ]