[ CAS No. 16982-21-1 ] {[proInfo.proName]}

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2D 3D

Structure of 16982-21-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16982-21-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16982-21-1 ]

SDS Specification

Alternatived Products of [ 16982-21-1 ]

Product Details of [ 16982-21-1 ]

CAS No. :	16982-21-1	MDL No. :	MFCD00074903
Formula :	C₄H₇NO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMBMCMOZIGSBOA-UHFFFAOYSA-N
M.W :	133.17	Pubchem ID :	2733398
Synonyms :		Chemical Name :	Ethyl 2-amino-2-thioxoacetate

Calculated chemistry of [ 16982-21-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.13
TPSA :	84.41 ?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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	25.8 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.49 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	101.0 mg/ml ; 0.759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 16982-21-1 ]

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

Application In Synthesis of [ 16982-21-1 ]

* 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 [ 16982-21-1 ]
Downstream synthetic route of [ 16982-21-1 ]

[ 16982-21-1 ] Synthesis Path-Upstream 1~2

1
[ 16982-21-1 ]
[ 69267-75-0 ]
[ 439692-05-4 ]

Yield	Reaction Conditions	Operation in experiment
98%	for 1 h; Reflux	A solution of 2-bromo-1-cyclopropyl-ethanone (intermediate 12) (6.80 g, 42.0 mmol) and amino-thioxo-acetic acid ethyl ester (intermediate 6) (4.66 g, 35.0 mmol) in ethanol (50 mL) was heated to reflux for 1 hour. The reaction mixture was concentrated to dryness. The residue was purified by the flash column chromatography (silica, hexanes/ethyl acetate=4:1) to afford the title compound (6.7 g, 98percent).MS calcd for (C₉H₁₁NO₂S+H)⁺: 198.06MS found: (M+H)⁺=198.05

Reference： [1] Patent: US2010/196321, 2010, A1, . Location in patent: Page/Page column 22
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 24, p. 7351 - 7356

2
[ 16982-21-1 ]
[ 188869-05-8 ]
[ 1053656-51-1 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium hydrogencarbonate In isopropyl alcohol for 12 h; Reflux	Compound 18 9 (4.0g, 14.4mmol) was dissolved in IPA (25mL). 20 Ethyl thioxamate (1.60g, 12.0mmol) and 146 NaHCO₃ (2.01g, 24.0mmol) were added. The mixture was refluxed for 12h, followed by concentration. The residue was taken in 63 water and extracted with dichloromethane. The organic layer was washed with water, brine and dried over anhydrous Na₂SO₄ and concentrated to the desired compound (2.2g, 60percent), which is pure enough for the next step. mp: 138–140°C; ¹H NMR (300MHz, CDCl₃): δ 4.71(s, 2H), 4.48(q, J=12Hz, 2H,), 3.72(m, 2H), 2.96(t, J=5.4Hz, 2H), 2.41(t, J=6.3Hz, 2H), 1,51(s, 9H), 1,44(t, J=1.2Hz, 3H,); MS (ESI) m/z: 335.1 [M+Na]⁺.

Reference： [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 23-24, p. 5987 - 5999
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 2, p. 443 - 454

[ 16982-21-1 ] Synthesis Path-Downstream 1~3

1
[ 16982-21-1 ]
[ 33142-21-1 ]
diethyl thiazole-2,5-dicarboxylate [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1953,vol. 36,p. 138,141

2
[ 16982-21-1 ]
[ 51012-64-7 ]
ethyl 4-(3-methylphenyl)-2-thiazolecarboxylate [ No CAS ]

Reference： [1]Chemical and pharmaceutical bulletin,1995,vol. 43,p. 1497 - 1504

3
[ 16982-21-1 ]
[ 188869-05-8 ]
[ 1053656-51-1 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium hydrogencarbonate; In isopropyl alcohol; for 12h;Reflux;	Compound 18 9 (4.0g, 14.4mmol) was dissolved in IPA (25mL). 20 Ethyl thioxamate (1.60g, 12.0mmol) and 146 NaHCO3 (2.01g, 24.0mmol) were added. The mixture was refluxed for 12h, followed by concentration. The residue was taken in 63 water and extracted with dichloromethane. The organic layer was washed with water, brine and dried over anhydrous Na2SO4 and concentrated to the desired compound (2.2g, 60%), which is pure enough for the next step. mp: 138-140C; 1H NMR (300MHz, CDCl3): delta 4.71(s, 2H), 4.48(q, J=12Hz, 2H,), 3.72(m, 2H), 2.96(t, J=5.4Hz, 2H), 2.41(t, J=6.3Hz, 2H), 1,51(s, 9H), 1,44(t, J=1.2Hz, 3H,); MS (ESI) m/z: 335.1 [M+Na]+.

Reference： [1]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 5987 - 5999
[2]Bioorganic and Medicinal Chemistry,2018,vol. 26,p. 443 - 454

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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 ? Heat of Combustion ? Hydride Reductions ? Lawesson's Reagent ? 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-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

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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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[ CAS No. 16982-21-1 ] {[proInfo.proName]}

Quality Control of [ 16982-21-1 ]

Related Doc. of [ 16982-21-1 ]

Product Details of [ 16982-21-1 ]

Calculated chemistry of [ 16982-21-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16982-21-1 ]

Application In Synthesis of [ 16982-21-1 ]

[ 16982-21-1 ] Synthesis Path-Upstream 1~2

[ 16982-21-1 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 16982-21-1 ]

Aliphatic Chain Hydrocarbons

Amides

Esters

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 16982-21-1 ]