[ CAS No. 271-29-4 ] {[proInfo.proName]}

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

2D 3D

Structure of 271-29-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 271-29-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 271-29-4 ]

SDS Specification

Alternatived Products of [ 271-29-4 ]

Product Details of [ 271-29-4 ]

CAS No. :	271-29-4	MDL No. :	MFCD01686899
Formula :	C₇H₆N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XLKDJOPOOHHZAN-UHFFFAOYSA-N
M.W :	118.14	Pubchem ID :	9219
Synonyms :

Calculated chemistry of [ 271-29-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.09
TPSA :	28.68 ?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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.39 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	7.98 mg/ml ; 0.0675 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.163 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Safety of [ 271-29-4 ]

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

Application In Synthesis of [ 271-29-4 ]

* 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.

Upstream synthesis route of [ 271-29-4 ]
Downstream synthetic route of [ 271-29-4 ]

[ 271-29-4 ] Synthesis Path-Upstream 1~2

1
[ 271-29-4 ]
[ 67058-76-8 ]

Reference： [1] Synlett, 2005, # 15, p. 2400 - 2402
[2] Synlett, 2007, # 2, p. 211 - 214
[3] Journal of Medicinal Chemistry, 2015, vol. 58, # 6, p. 2834 - 2844
[4] Journal of Medicinal Chemistry, 1997, vol. 40, # 15, p. 2430 - 2433

2
[ 271-29-4 ]
[ 67058-77-9 ]

Yield	Reaction Conditions	Operation in experiment
50%	at 0 - 20℃;	To a solution of 1H-pyrrolo[2,3-c]pyridine (1 g, 8.47 mmol) in H2S04 (5 mL) was added 69percent HNO3 (533 mg, 8.47 mmol) at 0 °C. After stirred at 0 °C for 2 hrs, the reaction mixture was allowed to warm to room temperature and stirred overnight. The mixture was then poured into H20 (100 mL) and basified by NaOH powder to pH> 7. Then the mixture was extracted by EA (100 mL x3), dried over anhydrous Na2SO4, and evaporated in vacuum to afford 3-nitro-1H- pyrrolo[2,3-c]pyridine (690 mg, 50percent) as a yellow solid. ‘H NIVIR (400 IVIHz, DMSO-d6): ? = 8.94 (s, 1H), 8.85 (s, 1H), 8.44 (d, J= 5.2 Hz, 1H), 8.02 (dd, J= 5.6, 1.2 Hz, 1H). MS: m/z 164.0 (M+H).

Reference： [1] Patent: WO2018/132372, 2018, A1, . Location in patent: Paragraph 00729

[ 271-29-4 ] Synthesis Path-Downstream 1~2

1
[ 271-29-4 ]
[ 456-24-6 ]
1-(5-nitropyridin-2-yl)-1H-pyrrolo[2,3-c]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%	With caesium carbonate; In N,N-dimethyl-formamide; at 80℃; for 16h;Inert atmosphere;	To a solution of 1H- pyrrolo[2,3-c]pyridine (2 g, 16.9 mmol) in N,N-dimethylformamide (100 mL) was added 2- fluoro-5-nitropyridine (2.9 g, 20.3 mmol) and cesium carbonate (11.0 g, 33.9 mmol). The resulting mixture was stirred for 16 hours at 80 °C under nitrogen atmosphere. After cooling down to ambient temperature, the mixture was diluted with water (500 mL) and extracted with ethyl acetate (3 x 100 mL). The combined organic layers was washed with brine (3 x 100 mL) and dried over anhydrous sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure and the residue was purified by silica gel column chromatography, eluted with 0.3-2percent methanol in dichloromethane to afford l-(5-nitropyridin-2-yl)-lH-pyrrolo[2,3- c]pyridine as an orange solid: MS (ESI, m/z): 241.0 [M + 1]+; 1H NMR (400 MHz, DMSO- 6) delta 9.95 (s, 1H), 9.46 (d, J= 2.4 Hz, 1H), 8.79 (dd, J= 2.8 Hz, 6.4 Hz, 1H), 8.50 (d, J= 3.6 Hz, 1H), 8.39 (d, J= 5.2 Hz, 1H), 8.16 (d, J= 9.2 Hz, 1H), 7.72 (d, J= 5.2 Hz, 1H), 7.00 (d, J= 3.6 Hz, 1H).

Reference： [1]Patent: WO2015/188368,2015,A1 .Location in patent: Page/Page column 42-43

2
[ 271-29-4 ]
[ 39856-56-9 ]
N,N-dimethyl-6-(1H-pyrrolo[2,3-c]pyridin-1-yl)pyridin-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%	With copper(l) iodide; dimethylaminoacetic acid; caesium carbonate; In dimethyl sulfoxide; at 130℃; for 16h;Inert atmosphere;	To a stirred solution of lH-pyrrolo[2,3-c]pyridine (100 mg, 0.84 mmol) in dimethyl sulfoxide (30 mL) were added <strong>[39856-56-9]6-bromo-N,N-dimethylpyridin-3-amine</strong> (204 mg, 1.01 mmol), dimethylglycine (52 mg, 0.51 mmol), copper(I) iodide (97 mg, 0.51 mmol) and cesium carbonate (1.1 g, 3.39 mmol) at ambient temperature. The resulting mixture was stirred for 16 hours at 130 C under nitrogen atmosphere. After cooling down to ambient temperature, the reaction mixture was quenched with water (80 mL) and extracted with ethyl acetate (3 x 80 mL). The combined organic layers was washed with brine (4 x 80 mL) and dried over anhydrous sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure and the residue was purified by silica gel column chromatography, eluted with 1-5% methanol in dichlorom ethane to afford N,N- dimethyl-6-(lH-pyrrolo[2,3-c]pyridin-l-yl)pyridin-3-amine as a light yellow solid: MS (ESI, m/z): 239.0 [M + 1]+; 1H MR (300 MHz, OMSO-d6) delta 9.47 (s, 1H), 8.22 (d, J= 5.1 Hz, 1H), 8.11-8.09 (m, 2H), 7.66 (s, 1H), 7.62-7.61 (m, 1H), 7.40-7.35 (m, 1H), 6.75 (d, J= 3.3 Hz, 1H), 3.02 (s, 6H).

Reference： [1]Patent: WO2015/188368,2015,A1 .Location in patent: Page/Page column 55

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Technical Information

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[ 271-29-4 ]

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Prevention
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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
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P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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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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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.
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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.
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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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P370 + P376	In case of fire: Stop leak if safe to Do so.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 271-29-4 ] {[proInfo.proName]}

Quality Control of [ 271-29-4 ]

Related Doc. of [ 271-29-4 ]

Product Details of [ 271-29-4 ]

Calculated chemistry of [ 271-29-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 271-29-4 ]

Application In Synthesis of [ 271-29-4 ]

[ 271-29-4 ] Synthesis Path-Upstream 1~2

[ 271-29-4 ] Synthesis Path-Downstream 1~2

Technical Information

Related Parent Nucleus of [ 271-29-4 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Parent Nucleus of
[ 271-29-4 ]