[ CAS No. 884495-41-4 ] {[proInfo.proName]}

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2D 3D

Structure of 884495-41-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 884495-41-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 884495-41-4 ]

SDS Specification

Alternatived Products of [ 884495-41-4 ]

Product Details of [ 884495-41-4 ]

CAS No. :	884495-41-4	MDL No. :	MFCD08277282
Formula :	C₆H₃Cl₂NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSNLYVFMZPQWAJ-UHFFFAOYSA-N
M.W :	176.00	Pubchem ID :	40786916
Synonyms :

Calculated chemistry of [ 884495-41-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.64
TPSA :	29.96 ?2

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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.549 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.24 mg/ml ; 0.00705 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.111 mg/ml ; 0.000628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 884495-41-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 884495-41-4 ]

* 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 [ 884495-41-4 ]

[ 884495-41-4 ] Synthesis Path-Downstream 1~1

1
[ 884495-41-4 ]
[ 37663-44-8 ]
[ 1152617-83-8 ]

Yield	Reaction Conditions	Operation in experiment
63%		A solution of spiro[isobenzofuran-l(3H),4'-piperidine], hydrochloride (0.155 g, 0.818 mmol), in DCE (2 ml) was added to D41 (0.12 g, 0.682 mmol), sodium triacetoxy- borohydride (0.159 g, 0.75 mmol) and acetic acid (0.4 ml). The resulting mixture was stirred at r.t. for 1 day. The reaction mixture was diluted with NaHCO3 (aqueous sat. solution) and extracted with DCM. The organic layer was dried (MgSO4) and evaporated in vacuo. The crude product thus obtained was purified by column chromatography (silica gel; DCM/AcOEt up to 6% as eluent). The desired fractions <n="68"/>were collected and evaporated in vacuo to yield intermediate compound D44 (0.15 g, 63%) as a white solidLCMS: MW (theor): 348; [MH+]: 349; RT (min): 4.33 (Method 13)

Reference： [1]Patent: WO2009/62676,2009,A2 .Location in patent: Page/Page column 66-67

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? 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 Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? 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 ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 884495-41-4 ]

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[ 884495-41-4 ]

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P320
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P321
P322
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P331	Do NOT induce vomiting.
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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.
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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.
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:
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P401
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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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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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
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 884495-41-4 ] {[proInfo.proName]}

Quality Control of [ 884495-41-4 ]

Related Doc. of [ 884495-41-4 ]

Product Details of [ 884495-41-4 ]

Calculated chemistry of [ 884495-41-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 884495-41-4 ]

Application In Synthesis of [ 884495-41-4 ]

[ 884495-41-4 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 884495-41-4 ]

Chlorides

Aldehydes

Related Parent Nucleus of [ 884495-41-4 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 884495-41-4 ]

Related Parent Nucleus of
[ 884495-41-4 ]