[ CAS No. 280752-78-5 ] {[proInfo.proName]}

Name: 280752-78-5|(6-Bromo-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanol|95%
Brand: Ambeed
SKU: A495264
Price: 57.0 USD
Availability: InStock
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3d Animation Molecule Structure of 280752-78-5

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Quality Control of [ 280752-78-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 280752-78-5 ]

SDS Specification

Alternatived Products of [ 280752-78-5 ]

Product Details of [ 280752-78-5 ]

CAS No. :	280752-78-5	MDL No. :	MFCD10699559
Formula :	C₉H₉BrO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJEZMJKQOBAYTM-UHFFFAOYSA-N
M.W :	245.07	Pubchem ID :	233966
Synonyms :

Calculated chemistry of [ 280752-78-5 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.98
TPSA :	38.69 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.475 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.78 mg/ml ; 0.00728 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.318 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Safety of [ 280752-78-5 ]

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 [ 280752-78-5 ]

* 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 [ 280752-78-5 ]

[ 280752-78-5 ] Synthesis Path-Downstream 1~13

1
[4-bromo-2-(2,3-epoxypropyloxy)phenyl] acetate [ No CAS ]
[ 280752-78-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 4048 - 4056
[2]Organic Letters,2018,vol. 20,p. 4173 - 4177

2
[ 280752-78-5 ]
[ 98-59-9 ]
[ 938457-92-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 4048 - 4056

3
[ 280752-78-5 ]
[ 100-39-0 ]
[ 527680-73-5 ]

Yield	Reaction Conditions	Operation in experiment
3.91 g (73%)	With NaH; In ethyl acetate; N,N-dimethyl-formamide; mineral oil;	A mixture of <strong>[280752-78-5](6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl)methanol</strong> (3.94 g, 16.1 mmol) and DMF (35 mL) at rt is treated with a 60% dispersion of NaH in mineral oil (0.706 g, 17.7 mmol). After 15 min, the mixture is treated with benzyl bromide (2.10 mL, 17.7 mmol). After 2 h, the mixture is poured into H2O and extracted with EtOAc (2125 mL). The combined organics are washed with H2O (3100 mL), brine, dried (MgSO4), filtered, and concentrated. The resulting oil is adsorbed onto SiO2 and chromatographed (Biotage 40M+SIM, 5% EtOAc/Hexane). The product fractions are pooled and concentrated to give an oil which solidified (upon standing) to give 3.91 g (73%) of 2-[(benzyloxy)methyl]-6-bromo-2,3-dihydro-1,4-benzodioxine: 1H NMR (400 MHz, CDCl3) δ7.30-7.45, 7.06, 6.99, 6.81, 4.60-4.70, 4.30-4.40, 4.05-4.15, 3.65-3.85; MS (EI) m/z 244 (M+).

Reference： [1]Patent: US2003/130305,2003,A1

4
[ 17345-77-6 ]
[ 556-52-5 ]
[ 280752-79-6 ]
[ 280752-78-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In tetrahydrofuran; water; at 100℃; for 4h;Inert atmosphere;	To a mixture of NaOH (1.6 g, 39.7 mmol) in THF (120 mE) and H20 (40 mE) was added 4-bromobenzene-1, 2-diol (5 g, 26.5 mmol). Oxiran-2-ylmethanol (7.35 g, 79.5 mmol) was added in portion wise at room temperature under N2. The reaction was stirred at 1000 C. for 4 hrs. It was then cooled down to rt and extracted with EtOAc (50 mEx2). The organic layers were washed with brine (40 mEx2), dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by colunm chromatography on silica gel (PE/EA=5/1) to give a mixture of the title compounds (4.7 g, 73%). ECMS: 166 (M-80).

Reference： [1]Patent: US2015/111885,2015,A1 .Location in patent: Paragraph 1518; 1519

5
[ 30186-18-6 ]
[ 280752-78-5 ]