[ CAS No. 27006-76-4 ] {[proInfo.proName]}

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2D 3D

Structure of 27006-76-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27006-76-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 27006-76-4 ]

SDS Specification

Alternatived Products of [ 27006-76-4 ]

Product Details of [ 27006-76-4 ]

CAS No. :	27006-76-4	MDL No. :	MFCD00052538
Formula :	C₆H₇ClN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZRSMNYUEXXEBL-UHFFFAOYSA-N
M.W :	158.59	Pubchem ID :	2777397
Synonyms :		Chemical Name :	5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

Calculated chemistry of [ 27006-76-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.85
TPSA :	34.89 ?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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.54 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.55 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	2.91 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 27006-76-4 ]

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 [ 27006-76-4 ]

* 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 [ 27006-76-4 ]

[ 27006-76-4 ] Synthesis Path-Downstream 1~1

1
[ 1036027-54-9 ]
[ 27006-76-4 ]
1,3-dimethyl-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl]-1H-pyrazole-4-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%		Reference Example 2011,3-dimethyl-5-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl]-1H-pyrazole-4-carbaldehydeTo a solution of <strong>[1036027-54-9]5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine</strong> (8.08 g) in N,N-dimethylformamide (80 mL), which was cooled at 0 C. in an ice bath, was added 60% sodium hydride (in oil, 1.89 g) with stirring, and the mixture was stirred at 0 C. for 30 min. 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde (6.25 g) was added to this reaction mixture at 0 C., and the reaction mixture was stirred at 80 C. for 8 hr. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and filtrated. The filtrate was concentrated, and the residue was subjected to silica gel column chromatography (hexane-ethyl acetate 70:30, v/v), and crystallized from hexane-ethyl acetate to give the title compound (8.40 g, yield 69%) as colorless crystals.1H-NMR (300 MHz, CDCl3) delta:2.57 (s, 3H), 3.68 (s, 3H), 6.89 (d, J=3.8 Hz, 1H), 7.46 (d, J=3.6 Hz, 1H), 8.30 (d, J=1.5 Hz, 1H), 8.62 (d, J=1.3 Hz, 1H), 9.63 (s, 1H).

Reference： [1]Patent: US2008/194617,2008,A1 .Location in patent: Page/Page column 84

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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

Related Functional Groups of
[ 27006-76-4 ]

Chlorides

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5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde

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5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde

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1,3-Dimethyl-1H-pyrazole-4-carbaldehyde

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1-Methyl-1H-pyrazole-4-carbaldehyde

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Related Parent Nucleus of
[ 27006-76-4 ]

Pyrazoles

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5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 27006-76-4 ] {[proInfo.proName]}

Quality Control of [ 27006-76-4 ]

Related Doc. of [ 27006-76-4 ]

Product Details of [ 27006-76-4 ]

Calculated chemistry of [ 27006-76-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 27006-76-4 ]

Application In Synthesis of [ 27006-76-4 ]

[ 27006-76-4 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 27006-76-4 ]

Chlorides

Aldehydes

Related Parent Nucleus of [ 27006-76-4 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 27006-76-4 ]

Related Parent Nucleus of
[ 27006-76-4 ]