[ CAS No. 22901-09-3 ] {[proInfo.proName]}

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2D 3D

Structure of 22901-09-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22901-09-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 22901-09-3 ]

SDS Specification

Alternatived Products of [ 22901-09-3 ]

Product Details of [ 22901-09-3 ]

CAS No. :	22901-09-3	MDL No. :	MFCD07787458
Formula :	C₉H₉BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHDOYZATHWYOJK-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	10656207
Synonyms :

Calculated chemistry of [ 22901-09-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.47
TPSA :	17.07 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.133 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.245 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0206 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Safety of [ 22901-09-3 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 22901-09-3 ]

* 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 [ 22901-09-3 ]

[ 22901-09-3 ] Synthesis Path-Downstream 1~4

1
[ 22901-09-3 ]
[ 25939-81-5 ]

Reference： [1]Chemische Berichte,1958,vol. 91,p. 1133,1138

2
[ 22901-09-3 ]
[ 3468-18-6 ]
[ 1217181-05-9 ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2646 - 2650

3
[ 777-12-8 ]
[ 22901-09-3 ]
N-(isochroman-1-yl)-6-(trifluoromethyl)benzo[d]thiazol-2-amine [ No CAS ]
2-(6-(trifluoromethyl)benzo[d]thiazol-2-yl)-3,4-dihydroisoquinolin-1(2H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%; 18%	With acetic acid; at 80℃; for 4h;	General procedure: Mixture of 2-(2-bromoethyl)benzaldehyde 1 (0.1g, 0.0047 mmol) and 4-methoxybenzo[d]thiazol-2-amine 2b (0.102 g, 0.0056 mmol) in 3.0 mL of acetic acid was stirred at 80 oC for 4 h, after cooling to room temperature, the reaction mixture was poured into saturated aqueous NaHCO3, and the resulting mixture was extracted with EtOAc three times. The combined organic extracts were washed with brine, dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to afford pure isochroman 3b (0.107g, 73percent) and isoquinolinone 10b (0.029g, 20percent).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 196 - 201

4
[ 30709-67-2 ]
[ 22901-09-3 ]
N-(isochroman-1-yl)-5-methyl-4-phenyl-4,5-dihydrothiazol-2-amine [ No CAS ]
2-(5-methyl-4-phenyl-4,5-dihydrothiazol-2-yl)-3,4-dihydroisoquinolin-1(2H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%; 22%	With acetic acid; at 80℃; for 4h;	General procedure: Mixture of 2-(2-bromoethyl)benzaldehyde 1 (0.1g, 0.0047 mmol) and 4-methoxybenzo[d]thiazol-2-amine 2b (0.102 g, 0.0056 mmol) in 3.0 mL of acetic acid was stirred at 80 oC for 4 h, after cooling to room temperature, the reaction mixture was poured into saturated aqueous NaHCO3, and the resulting mixture was extracted with EtOAc three times. The combined organic extracts were washed with brine, dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to afford pure isochroman 3b (0.107g, 73%) and isoquinolinone 10b (0.029g, 20%).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 196 - 201

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Isomers

Technical Information

• Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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[ 22901-09-3 ]

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P285	In case of inadequate ventilation wear respiratory protection.
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Code	Phrase
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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.
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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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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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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H200	Unstable explosive
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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

[ CAS No. 22901-09-3 ] {[proInfo.proName]}

Quality Control of [ 22901-09-3 ]

Related Doc. of [ 22901-09-3 ]

Product Details of [ 22901-09-3 ]

Calculated chemistry of [ 22901-09-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 22901-09-3 ]

Application In Synthesis of [ 22901-09-3 ]

[ 22901-09-3 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 22901-09-3 ]

Aryls

Bromides

Aldehydes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 22901-09-3 ]