[ CAS No. 2067-33-6 ] {[proInfo.proName]}

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2D 3D

Structure of 2067-33-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2067-33-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2067-33-6 ]

SDS Specification

Alternatived Products of [ 2067-33-6 ]

Product Details of [ 2067-33-6 ]

CAS No. :	2067-33-6	MDL No. :	MFCD00004414
Formula :	C₅H₉BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNXNUPJZWYOKMW-UHFFFAOYSA-N
M.W :	181.03	Pubchem ID :	16368
Synonyms :		Chemical Name :	5-Bromopentanoic acid

Calculated chemistry of [ 2067-33-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.79
TPSA :	37.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.12 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.33 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.42 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Safety of [ 2067-33-6 ]

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

Application In Synthesis of [ 2067-33-6 ]

* 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.

Downstream synthetic route of [ 2067-33-6 ]

[ 2067-33-6 ] Synthesis Path-Downstream 1~7

1
[ 2067-33-6 ]
[ 84500-41-4 ]
[ 1126489-56-2 ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 1366 - 1372

2
[ 2067-33-6 ]
[ 545445-44-1 ]

Reference： [1]Patent: US2015/353541,2015,A1

3
[ 67-56-1 ]
[ 2067-33-6 ]
[ 50995-48-7 ]

Yield	Reaction Conditions	Operation in experiment
		Step 1 (Synthesis of 131-2) (0671) In a dry three-necked flask, compound 131-1 (18.00 g, 99.43 mmol, 1.0 eq.) was dissolved in thionyl chloride (59.15 g, 497.15 mmol, 5.0 eq.), and the mixture was warmed to 80° C., stirred for 1 hour, and then cooled to 50° C. Br2 (31.78 g, 198.8 mmol, 2.0 eq.) was added into the reaction mixture, at 50° C. was stirred the mixture for 40 hours. The reaction mixture was cooled to 30° C., and anhydrous methanol (40 mL) was carefully added, then the mixture was heated up 50° C. and continued stirring for 1 hour. The reaction mixture was cooled to 25° C., and concentrated under reduced pressure. The residue was dissolved with EtOAc, and washed with saturated sodium sulfite. The organic phase was washed with saturated brine, dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure to obtain 20 g crude product as yellow oil. The crude product was directly used in the next reaction. (0672) 1H NMR (400 MHz, CDCl3) delta: 4.28 (q, J=6.0 Hz, 2H), 3.80 (s, 3H), 3.43 (t, J=6.0 Hz, 2H), 1.95-2.26 (m, 3H)

Reference： [1]Patent: US2017/197986,2017,A1 .Location in patent: Paragraph 0670; 0671; 0672

4
[ 2067-33-6 ]
[ 551-11-1 ]

Reference： [1]Patent: CN106810484,2017,A

5
[ 2067-33-6 ]
[ 78430-91-8 ]
C₁₇H₂₁N₂O₂⁽¹⁺⁾*Br^(1-) [ No CAS ]

Reference： [1]Chemistry - A European Journal,2018,vol. 24,p. 13322 - 13335

6
[ 21252-69-7 ]
[ 2067-33-6 ]
C₁₆H₂₉N₂O₂⁽¹⁺⁾*Br^(1-) [ No CAS ]

Reference： [1]Chemistry - A European Journal,2018,vol. 24,p. 13322 - 13335

7
[ 2067-33-6 ]
[ 2848-01-3 ]
C₂₀H₂₄O₄P⁽¹⁺⁾*Br^(1-) [ No CAS ]

Reference： [1]Mendeleev Communications,2021,vol. 31,p. 242 - 243

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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? General Reactivity ? Grignard Reaction ? Heat of Combustion ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
Prevention
Code	Phrase
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P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
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P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
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P411 + P235	Keep cool.
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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
H204	Fire or projection hazard
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H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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H320	Causes eye irritation
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 2067-33-6 ] {[proInfo.proName]}

Quality Control of [ 2067-33-6 ]

Related Doc. of [ 2067-33-6 ]

Product Details of [ 2067-33-6 ]

Calculated chemistry of [ 2067-33-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2067-33-6 ]

Application In Synthesis of [ 2067-33-6 ]

[ 2067-33-6 ] Synthesis Path-Downstream 1~7

Technical Information

Related Functional Groups of [ 2067-33-6 ]

Aliphatic Chain Hydrocarbons

Bromides

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

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Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 2067-33-6 ]