[ CAS No. 933717-10-3 ] {[proInfo.proName]}

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2D 3D

Structure of 933717-10-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 933717-10-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 933717-10-3 ]

SDS Specification

Alternatived Products of [ 933717-10-3 ]

Product Details of [ 933717-10-3 ]

CAS No. :	933717-10-3	MDL No. :	MFCD08690128
Formula :	C₈H₆N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYWWWDIUNPDQLM-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	17981575
Synonyms :

Calculated chemistry of [ 933717-10-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.48
TPSA :	45.75 ?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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.0 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	15.7 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.213 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Safety of [ 933717-10-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 933717-10-3 ]

* 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 [ 933717-10-3 ]

[ 933717-10-3 ] Synthesis Path-Downstream 1~1

1
[ 271-34-1 ]
[ 4885-02-3 ]
[ 933717-10-3 ]

Yield	Reaction Conditions	Operation in experiment
0.333 g	With aluminum (III) chloride; In nitromethane; 1,2-dichloro-ethane; at 0℃; for 1h;Inert atmosphere;	To a solution of 1 /-/-pyrrolo[3,2-c]pyridine (0.400 g; 3.386 mmol) in a mixture of 1 ,2- dichloroethane (10 mL) and nitromethane (10 mL) cooled at 0 C under an argon atmosphere were added dichloro(methoxy)methane (1 .544 mL; 16.92 mmol) and aluminum trichloride ( 1 .500 g; 1 1 .25 mmol) over 1 h. After the addition, the reaction was quenched by addition of water and of a saturated sodium bicarbonate solution. The reaction mixture was extracted with a solution of dichloromethane and ethanol (9/1 , 6x100 mL). The combined organic layers were washed with brine, dried over magnesium sulfate, filtered and concentrated under reduced pressure to yield 0.333 g (67%) of 1 H-pyrrolo[3,2-c]pyridine-3-carbaldehyde which was used without further purification. ESI/APCI(+): 147 (M+H). ESI/APCI(-): 145 (M-H). 1 H NMR (DMSO- d6) 10.00 (1 H, s); 9.29 (1 H, s); 8.42 ( 1 H, s); 8.35 (1 H, d); 7.53 (1 H, d).

Reference： [1]Patent: WO2013/45516,2013,A1 .Location in patent: Page/Page column 201

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? 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 Amines ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 933717-10-3 ]

Aldehydes

[ 630395-95-8 ]

1H-Pyrrolo[3,2-c]pyridine-2-carbaldehyde

Similarity: 0.85

[ 1000341-64-9 ]

6-Chloro-1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde

Similarity: 0.84

[ 1000341-75-2 ]

6-Bromo-1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde

Similarity: 0.84

[ 25957-65-7 ]

1H-Pyrrolo[2,3-c]pyridine-3-carbaldehyde

Similarity: 0.80

[ 1190317-34-0 ]

4-Chloro-1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde

Similarity: 0.79

Related Parent Nucleus of
[ 933717-10-3 ]

Other Aromatic Heterocycles

[ 460053-60-5 ]

1-(1H-Pyrrolo[3,2-c]pyridin-3-yl)ethanone

Similarity: 0.92

[ 630395-95-8 ]

1H-Pyrrolo[3,2-c]pyridine-2-carbaldehyde

Similarity: 0.85

[ 1000341-64-9 ]

6-Chloro-1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde

Similarity: 0.84

[ 1000341-75-2 ]

6-Bromo-1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde

Similarity: 0.84

[ 119248-43-0 ]

1H-Pyrrolo[3,2-c]pyridine-3-carboxylic acid

Similarity: 0.84

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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.
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.
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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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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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 933717-10-3 ] {[proInfo.proName]}

Quality Control of [ 933717-10-3 ]

Related Doc. of [ 933717-10-3 ]

Product Details of [ 933717-10-3 ]

Calculated chemistry of [ 933717-10-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 933717-10-3 ]

Application In Synthesis of [ 933717-10-3 ]

[ 933717-10-3 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 933717-10-3 ]

Aldehydes

Related Parent Nucleus of [ 933717-10-3 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 933717-10-3 ]

Related Parent Nucleus of
[ 933717-10-3 ]