[ CAS No. 27746-02-7 ] {[proInfo.proName]}

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2D 3D

Structure of 27746-02-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27746-02-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 27746-02-7 ]

SDS Specification

Alternatived Products of [ 27746-02-7 ]

Product Details of [ 27746-02-7 ]

CAS No. :	27746-02-7	MDL No. :	MFCD00832862
Formula :	C₅H₄BrNO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YUWKEVJEMKKVGQ-UHFFFAOYSA-N
M.W :	189.99	Pubchem ID :	2741381
Synonyms :

Calculated chemistry of [ 27746-02-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.45
TPSA :	53.09 ?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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.32 mg/ml ; 0.00697 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.02 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.77 mg/ml ; 0.0146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 27746-02-7 ]

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

Application In Synthesis of [ 27746-02-7 ]

* 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 [ 27746-02-7 ]

[ 27746-02-7 ] Synthesis Path-Downstream 1~1

1
[ 72652-32-5 ]
[ 27746-02-7 ]

Yield	Reaction Conditions	Operation in experiment
64%	With sodium hydroxide; In tetrahydrofuran; water; at 20℃; for 1h;	A solution of l-(4-bromo-lH-pyrrol-2-yl)-2,2,2-trichloro-ethanone (4.7 mmol), prepared as described in Belanger; Tetrahedron Lett.; 1979; 2505-2508, and 1 mL of 10% NaOH (aq) in THF (5 mL) was stirred at room temperature for Ih. The solvent was removed and the crude was partitioned between water and ethyl acetate, then 10% HCl was added to adjust the pH to 5. The phases were separated, the aqueous layer was re-extracted with ethyl acetate, the combined organics were dried over magnesium sulphate. After evaporation, 4-bromo-lH-pyrrole-2-carboxylic acid was obtained as a solid, which was used for the next step without further purification. Yield: 64%; LCMS (RT): 2.74 min (Method B); MS (ES+) gave m/z: 191 and 193.
		hydrolysis of 7 with an aqueous base gives the <n="9"/>free acid 3.

Reference： [1]Patent: WO2006/123257,2006,A2 .Location in patent: Page/Page column 63
[2]Patent: WO2007/107319,2007,A1 .Location in patent: Page/Page column 7-8

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? General Reactivity ? Grignard Reaction ? 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

Historical Records

Related Functional Groups of
[ 27746-02-7 ]

Bromides

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4-Bromo-1-methyl-1H-pyrrole-2-carboxylic acid

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Carboxylic Acids

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Pyrrole-2-carboxylic acid

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Related Parent Nucleus of
[ 27746-02-7 ]

Pyrroles

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Methyl 4-bromo-1H-pyrrole-2-carboxylate

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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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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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P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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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.
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P370 + P378	In case of fire:
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[ CAS No. 27746-02-7 ] {[proInfo.proName]}

Quality Control of [ 27746-02-7 ]

Related Doc. of [ 27746-02-7 ]

Product Details of [ 27746-02-7 ]

Calculated chemistry of [ 27746-02-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 27746-02-7 ]

Application In Synthesis of [ 27746-02-7 ]

[ 27746-02-7 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 27746-02-7 ]

Bromides

Carboxylic Acids

Related Parent Nucleus of [ 27746-02-7 ]

Pyrroles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 27746-02-7 ]

Related Parent Nucleus of
[ 27746-02-7 ]