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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 Specification

Alternatived Products of [ 30913-87-2 ]

Product Details of [ 30913-87-2 ]

CAS No. :	30913-87-2	MDL No. :	MFCD00672068
Formula :	C₁₂H₁₃BrO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKPICHZTXSNYMN-UHFFFAOYSA-N
M.W :	285.13 g/mol	Pubchem ID :	603904
Synonyms :

Calculated chemistry 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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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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Response
Code	Phrase
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P321
P322
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P390	Absorb spillage to prevent material damage.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P501	Dispose of contents/container to ...
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Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
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H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H310	Fatal in contact with skin
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere