[ CAS No. 98027-63-5 ] {[proInfo.proName]}

Name: 98027-63-5|5-Sulfamoylfuran-2-carboxylic acid|97%
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SKU: A140056
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3d Animation Molecule Structure of 98027-63-5

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Quality Control of [ 98027-63-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 98027-63-5 ]

SDS Specification

Alternatived Products of [ 98027-63-5 ]

Product Details of [ 98027-63-5 ]

CAS No. :	98027-63-5	MDL No. :	MFCD09037277
Formula :	C₅H₅NO₅S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWICVBFROQJBSY-UHFFFAOYSA-N
M.W :	191.16	Pubchem ID :	17607421
Synonyms :

Calculated chemistry of [ 98027-63-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.66
TPSA :	118.98 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.43
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	-0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	17.5 mg/ml ; 0.0917 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.17 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	53.4 mg/ml ; 0.279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Safety of [ 98027-63-5 ]

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

Application In Synthesis of [ 98027-63-5 ]

* 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 [ 98027-63-5 ]
Downstream synthetic route of [ 98027-63-5 ]

[ 98027-63-5 ] Synthesis Path-Upstream 1~1

1
[ 87299-80-7 ]
[ 98027-63-5 ]

Reference： [1] Journal of Organic Chemistry, 1954, vol. 19, p. 894,898

[ 98027-63-5 ] Synthesis Path-Downstream 1~5

1
[ 98027-63-5 ]
[ 55673-71-7 ]

Reference： [1]Journal of Organic Chemistry,1954,vol. 19,p. 894,898
[2]Nature,1947,vol. 160,p. 260

2
[ 87299-80-7 ]
[ 98027-63-5 ]

Reference： [1]Journal of Organic Chemistry,1954,vol. 19,p. 894,898

3
[ 98027-63-5 ]
[ 1441141-99-6 ]
[ 1441144-00-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU; In dimethyl sulfoxide; at 20.0℃;	Example 6 (Compound 6) N-[2-[ l-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-(l- piperidyl) phenyl] -5-sulfamoyl-furan-2-carboxamide A solution of (2-amino-5-(l-pipendyl)phenyl)(l-(4-chloro-3-(tnfluoromethyl)-phenyl)- lH-pyrazol-4-yl)methanone (Intermediate 1.5) (50 umol), 5-(aminosulfonyl)-2- furancarboxyiic acid (60 umol), DIEA (150 umol) and HATU (60 umol) in DMSO (300 uL) was stirred at room temperature overnight. The residue was purified by preparative HPLC/MS_method A2 to afford the title compound. 1H NMR (DMSO-d6, 600 MHz) delta = 10.69 - 10.49 (m, 1H), 9.31 - 9.23 (m, 1H), 8.41 - 8.36 (m, 1H), 8.32 - 8.25 (m, 1H), 8.22 - 8.17 (m, 1H), 7.95 (s, 2H), 7.93 - 7.88 (m, 1H), 7.79 - 7.57 (m, 1H), 7.28 (d, 2H), 7.25 - 7.16 (m, 1H), 7.07 (d, 1H), 3.23 (s, 4H), 1.71 - 1.60 (m, 4H), 1.58 - 1.51 (m, 2H).

Reference： [1]Patent: WO2013/82756,2013,A1 .Location in patent: Page/Page column 38-39

4
[ 98027-63-5 ]
C₂₉H₄₅NO₃Si [ No CAS ]
C₂₈H₃₄N₂O₇S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In N,N-dimethyl-formamide; for 2h;	A round bottom flask was charged with 5g (253 mg, 0.5 mmol), <strong>[98027-63-5]5-sulfamoylfuran-2-carboxylic acid</strong> (purchased from Enamine, 0.2 g, 1.04 mmol), HOBt (155 mg, 1.04 mmol), and dissolved in DMF (5 ml). EDCI was added (0.2 g, 1.04 mmol) and the reaction allowed to stir for 2 hours by which time the reaction was judged complete. The mixture was diluted with water and the solids were collected by vacuum filtration. The crude solid was subjected to MPLC using a 40 to 80% gradient of ethyl acetate in hexanes, to afford 0.3 g (91%) of 3-TBS-7l. The TBS group was removed using TBAF in THF to give the final product- 1H NMR (300 MHz, DMSO-d6) delta 8.99 (s, 1H), 7.96 (bs, 2H), 7.22 (d, J = 3.6 Hz, 1H), 7.09 (d, J = 3.6 Hz, 1H) 7.04-7.00 (m, 1H), 6.50 (d, J= 7.8Hz, 1H), 6.43 (bs, 1H), 4.66 (t, J = 6.0 Hz, 1H), 4.54-4.49 (m, 1H), 3.89 (t, J = 6.6 Hz, 2H), 0.73 (s, 3H). IR (cm-1) 3252, 2917, 1721, 1611, 1494, 1418, 1351, 1217, 1171, 613

Reference： [1]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 5569 - 5575

5
[ 98027-63-5 ]
6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-(19-((1-(2,6-dioxopiperidin-3-yl)-4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)oxy)-2,18-dioxo-7,10,13-trioxa-3,17-diazanonadecyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxylic acid [ No CAS ]
5-(N-(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-(19-((1-(2,6-dioxopiperidin-3-yl)-4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)oxy)-2,18-dioxo-7,10,13-trioxa-3,17-diazanonadecyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl)sulfamoyl)furan-2-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Step 3: 6-Chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1-(19-((1-(2,6- dioxopiperidin-3-yl)-4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)oxy)-2,18-dioxo-7,10,13-trioxa- 3,17-diazanonadecyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxylic acid is dissolved in DCM (0.2 M), and DMAP (3.1 equiv.) and EDC (1.05 equiv.) are added and the reaction mixture is stirred for 5 minutes.<strong>[98027-63-5]5-sulfamoylfuran-2-carboxylic acid</strong> (1.1 equiv.) is added and stirred for 16 hours. The volatiles are evaporated under reduced pressure and the crude mixture is purified by preparative HPLC to afford 5-(N-(6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(1- (19-((1-(2,6-dioxopiperidin-3-yl)-4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)oxy)-2,18-dioxo- 7,10,13-trioxa-3,17-diazanonadecyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2- carbonyl)sulfamoyl)furan-2-carboxylic acid.

Reference： [1]Patent: WO2017/197051,2017,A1 .Location in patent: Page/Page column 418

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[ 98027-63-5 ]

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[ 98027-63-5 ]

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Response
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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.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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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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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Health hazards
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
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H333	May be harmful if inhaled
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H361d	Suspected of damaging the unborn child
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H371	May cause damage to organs
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
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. 98027-63-5 ] {[proInfo.proName]}

Quality Control of [ 98027-63-5 ]

Related Doc. of [ 98027-63-5 ]

Product Details of [ 98027-63-5 ]

Calculated chemistry of [ 98027-63-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 98027-63-5 ]

Application In Synthesis of [ 98027-63-5 ]

[ 98027-63-5 ] Synthesis Path-Upstream 1~1

[ 98027-63-5 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 98027-63-5 ]

Carboxylic Acids

Related Parent Nucleus of [ 98027-63-5 ]

Furans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 98027-63-5 ]

Related Parent Nucleus of
[ 98027-63-5 ]