[ CAS No. 56751-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 56751-12-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 56751-12-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 56751-12-3 ]

SDS Specification

Alternatived Products of [ 56751-12-3 ]

Product Details of [ 56751-12-3 ]

CAS No. :	56751-12-3	MDL No. :	MFCD00077691
Formula :	C₈H₉ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWCQSILTDPAWDP-QMMMGPOBSA-N
M.W :	156.61	Pubchem ID :	7018857
Synonyms :

Calculated chemistry of [ 56751-12-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.17
TPSA :	20.23 ?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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.09 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	3.29 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.208 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Safety of [ 56751-12-3 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56751-12-3 ]

* 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 [ 56751-12-3 ]

[ 56751-12-3 ] Synthesis Path-Downstream 1~1

1
[ 56751-12-3 ]
[ 20780-53-4 ]
[ 16355-00-3 ]
[ 25779-13-9 ]

Yield	Reaction Conditions	Operation in experiment
	With water; sodium hydroxide; In aq. phosphate buffer; for 0.5h;Enzymatic reaction;	Scale-up preparation of (R)-SO and (S)-PGE The reaction started at 30 C by adding 624 mg a-chloroacetophe-none or 738 mg 3-chloro-1-phenoxy-2-propanone into 100 ml PBSbuffer (pH7.6) containing 100 mg/ml KcDH resting cell, 1 ml iso-propanol, and 20 mg NAD. After bio-reduction was completed,2.5 ml of 6 M NaOH was added for epoxidation. The epoxidationwas terminated after 30 min by neutralisation with 6 M HCl. The pro-duct SO and PGE was extracted with hexane three times. After dryingover anhydrous sodium sulphate, solvents were removed under vac-uum. The obtained SO and PGE were analysed by chiral HPLC andGC, and the spectral data are presented in Supplemental material.

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 899 - 904

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Vilsmeier-Haack Reaction

Historical Records

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[ 56751-12-3 ]

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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P378	In case of fire:
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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
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 56751-12-3 ] {[proInfo.proName]}

Quality Control of [ 56751-12-3 ]

Related Doc. of [ 56751-12-3 ]

Product Details of [ 56751-12-3 ]

Calculated chemistry of [ 56751-12-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 56751-12-3 ]

Application In Synthesis of [ 56751-12-3 ]

[ 56751-12-3 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 56751-12-3 ]

Aryls

Chlorides

Alcohols

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 56751-12-3 ]