[ CAS No. 1369496-50-3 ]

Name: 1369496-50-3|4-Cyanofuran-2-carboxylic acid|95%
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SKU: A150441
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3d Animation Molecule Structure of 1369496-50-3

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Quality Control of [ 1369496-50-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1369496-50-3 ]

Product Details of [ 1369496-50-3 ]

CAS No. :	1369496-50-3	MDL No. :	MFCD19689136
Formula :	C₆H₃NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRLAJNQYJPKTAK-UHFFFAOYSA-N
M.W :	137.09 g/mol	Pubchem ID :	18507598
Synonyms :

Calculated chemistry of [ 1369496-50-3 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.38
TPSA :	74.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.08 mg/ml ; 0.0444 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	2.73 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	12.5 mg/ml ; 0.091 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Safety of [ 1369496-50-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1369496-50-3 ]

* 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 [ 1369496-50-3 ]

[ 1369496-50-3 ] Synthesis Path-Downstream 1~5

1
[ 1369496-50-3 ]
[ 227940-72-9 ]
C₁₈H₂₃N₃O₄ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9181 - 9194,14

2
[ 1369496-50-3 ]
[ 227940-72-9 ]
[ 1392331-05-3 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9181 - 9194,14

3
[ 141449-85-6 ]
[ 1369496-50-3 ]
C₁₇H₂₁N₃O₄ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9181 - 9194,14

4
[ 141449-85-6 ]
[ 1369496-50-3 ]
[ 1392330-92-5 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 9181 - 9194,14

5
[ 885704-69-8 ]
[ 1369496-50-3 ]
4-cyano-N-(4-(4-methylpiperazin-1-yl)-2-(piperidin-1-yl)phenyl)furan-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86.1%	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20.0℃;	To the mixture of 4-(4-methylpiperazin-1-yl)-2- (piperidin-1-yl)aniline (0.5 g, 1.82 mmol), <strong>[1369496-50-3]4-cyanofuran-2-carboxylic acid</strong> (0.3 g, 2.18 mmol), HATU (0.83 g, 2.18 mmol), in DMF (10 mL) was added DIPEA (0.63 mL, 3.64 mmol). The reaction mixture was stirred at room temperature overnight and then partitioned between EtOAc and brine. The organic layer was separated, dried over anhydrous MgSO4, filtered, and concentrated under a vacuum. The resulting residue was purified by silica gel column chromatography (CH2Cl2: MeOH = 9:1) to give 4-cyano-N-(4-(4-methylpiperazin-1-yl)-2-(piperidin-1-yl)phenyl)furan-2- carboxamide as a pale yellow solid (0.62 g, 86.1% yield).1H NMR (500 MHz, CDCl3) d 9.41 (s, 1H), 8.31 (d, J = 8.7 Hz, 1H), 8.03 (s, 1H), 7.33 (s, 1H), 6.78 (s, 1H), 6.72 (d, J = 8.8 Hz, 1H), 3.19 (s, 4H), 2.83 (s, 4H), 2.59 (s, 4H), 2.36 (s, 3H), 1.76 (s, 4H), 1.63 (s, 2H).

Reference： [1]Patent: WO2020/6075,2020,A1 .Location in patent: Page/Page column 77

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[ 1369496-50-3 ]

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P342	If experiencing respiratory symptoms:
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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.
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H200	Unstable explosive
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Code	Phrase
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H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1369496-50-3 ]

Quality Control of [ 1369496-50-3 ]

Related Doc. of [ 1369496-50-3 ]

Product Details of [ 1369496-50-3 ]

Calculated chemistry of [ 1369496-50-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1369496-50-3 ]

Application In Synthesis of [ 1369496-50-3 ]

[ 1369496-50-3 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 1369496-50-3 ]

Carboxylic Acids

Nitriles

Related Parent Nucleus of [ 1369496-50-3 ]

Furans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1369496-50-3 ]

Related Parent Nucleus of
[ 1369496-50-3 ]