[ CAS No. 4651-81-4 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 4651-81-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4651-81-4 ]

SDS Specification

Alternatived Products of [ 4651-81-4 ]

Product Details of [ 4651-81-4 ]

CAS No. :	4651-81-4	MDL No. :	MFCD00159547
Formula :	C₆H₇NO₂S	Boiling Point :	No data available
Linear Structure Formula :	NH₂C₄SH₂COOCH₃	InChI Key :	DGGJQLCAYQCPDD-UHFFFAOYSA-N
M.W :	157.19	Pubchem ID :	78381
Synonyms :

Calculated chemistry of [ 4651-81-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.0
TPSA :	80.56 ?2

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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.25 mg/ml ; 0.00797 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.17 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	6.71 mg/ml ; 0.0427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Safety of [ 4651-81-4 ]

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

Application In Synthesis of [ 4651-81-4 ]

* 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 [ 4651-81-4 ]

[ 4651-81-4 ] Synthesis Path-Downstream 1~6

1
[ 4651-81-4 ]
[ 18740-39-1 ]

Reference： [1]Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques,1968,vol. 266,p. 128 - 130
[2]Journal of Medicinal Chemistry,2011,vol. 54,p. 7815 - 7833
[3]European Journal of Medicinal Chemistry,2015,vol. 93,p. 64 - 73
[4]Patent: CN103980287,2016,B
[5]Patent: CN106831812,2017,A
[6]Molecules,2019,vol. 24

2
[ 4651-81-4 ]
[ 63894-67-7 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7815 - 7833
[2]European Journal of Medicinal Chemistry,2015,vol. 93,p. 64 - 73
[3]Patent: CN103980287,2016,B
[4]Patent: CN106831812,2017,A
[5]Molecules,2019,vol. 24

3
[ 4651-81-4 ]
[ 77287-34-4 ]
[ 56844-40-7 ]

Reference： [1]ACS Chemical Biology,2013,vol. 8,p. 1044 - 1052

4
[ 4651-81-4 ]
[ 56844-12-3 ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 434 - 438
[2]Journal of Medicinal Chemistry,2015,vol. 58,p. 5522 - 5537

5
[ 4651-81-4 ]
[ 42926-52-3 ]
methyl 2-(2-ethoxybenzamido)thiophene-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With triethylamine; In dichloromethane; at 0 - 20℃; for 4h;	Example 169 [0581] 2-aminothiophene-3-carboxylate (500 mg, 3.18 mmol) in dichloromethane (25.0 mL) and triethylamine (1.33 mL, 9.54 mmol) was treated at 0 C. with <strong>[42926-52-3]2-ethoxybenzoyl chloride</strong> (587 mg, 3.18 mmol). The reaction mixture was stirred at 0 C. for 2 h and at room temperature for 2 h. The reaction mixture was concentrated and purified via silica gel chromatography using a gradient of 0-100% of EtOAc in hexanes to give 798 mg (82%) of the title product as a white solid which was used directly in the next reaction without further purification.

Reference： [1]Patent: US2015/119426,2015,A1 .Location in patent: Paragraph 0581-0582
[2]European Journal of Medicinal Chemistry,2018,vol. 156,p. 79 - 92

6
[ 4651-81-4 ]
[ 56844-40-7 ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 5522 - 5537

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Technical Information

? Acyl Group Substitution ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Amines ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

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