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[ CAS No. 30913-87-2 ]

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Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 30913-87-2

Chemical Structure| 30913-87-2

Chemical Structure| 30913-87-2

Structure of 30913-87-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 30913-87-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 30913-87-2 ]

SDS

Alternatived Products of [ 30913-87-2 ]

Product Details of [ 30913-87-2 ]

CAS No. :	30913-87-2	MDL No. :	MFCD00672068
Formula :	C₁₂H₁₃BrO₃	Boiling Point :	376.5°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	285.13 g/mol	Pubchem ID :	603904
Synonyms :

Calculated chemistry of of [ 30913-87-2 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.85
TPSA :	43.37 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.276 mg/ml ; 0.000968 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.303 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00936 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.8

Safety of [ 30913-87-2 ]

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 [ 30913-87-2 ]

* 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 [ 30913-87-2 ]
Downstream synthetic route of [ 30913-87-2 ]

[ 30913-87-2 ] Synthesis Path-Upstream 1~9

1
[ 2039-82-9 ]
[ 30913-87-2 ]

Yield	Reaction Conditions	Operation in experiment
70%	With 1,4-diaza-bicyclo[2.2.2]octane; tert.-butylhydroperoxide; copper acetylacetonate In isopropyl alcohol at 80℃; for 8 h;	Sequentially into the reaction bottle DABCO (6 mmol, 672 mg), compound 1 d (2 mmol, 366 mg), compound 2 a (4 mmol, 456 mg), Cu (acac)₂ (0.2 Mmol, 48 mg), TBHP (0.8 ml), isopropanol (8 ml). Then the system in the air 80 °C heating under the conditions of about 8 hours, saturated sodium sulfite solution for quenching, extracted with ethyl acetate (40 ml × 3), silica gel adsorption, through the simple column chromatography to obtain the product 3 d, the yield is 70percent.

Reference： [1] Patent: CN105130725, 2018, B, . Location in patent: Paragraph 0114; 0115; 0116

2
[ 64-17-5 ]
[ 6340-79-0 ]
[ 30913-87-2 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 4, p. 1648 - 1657
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 456 - 458
[3] Journal of Organic Chemistry, 2001, vol. 66, # 22, p. 7283 - 7286

3
[ 35338-15-9 ]
[ 30913-87-2 ]

Reference： [1] Tetrahedron Letters, 1988, vol. 29, # 12, p. 1457 - 1460

4
[ 117937-01-6 ]
[ 30913-87-2 ]

Reference： [1] Tetrahedron Letters, 1988, vol. 29, # 12, p. 1457 - 1460
[2] Tetrahedron Letters, 1988, vol. 29, # 12, p. 1457 - 1460

5
[ 623-73-4 ]
[ 2039-82-9 ]
[ 30913-87-2 ]

Reference： [1] Chemical Communications, 2015, vol. 51, # 79, p. 14728 - 14731

6
[ 623-73-4 ]
[ 55779-43-6 ]
[ 30913-87-2 ]

Reference： [1] Synthetic Communications, 2005, vol. 35, # 5, p. 745 - 750

7
[ 1122-91-4 ]
[ 140-88-5 ]
[ 1417403-46-3 ]
[ 30913-87-2 ]

Reference： [1] Synthetic Communications, 2013, vol. 43, # 6, p. 848 - 858

8
[ 29473-56-1 ]
[ 106-37-6 ]
[ 30913-87-2 ]

Reference： [1] Heterocycles, 1980, vol. 14, # 3, p. 291 - 293

9
[ 6414-69-3 ]
[ 586-75-4 ]
[ 30913-87-2 ]

Reference： [1] Chemistry Letters, 1998, # 9, p. 881 - 882

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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H205	May mass explode in fire
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H242	Heating may cause a fire
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