[ CAS No. 2281-11-0 ] {[proInfo.proName]}

Name: 2281-11-0|3-(Hexadecyldimethylammonio)propane-1-sulfonate|97%
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SKU: A458206
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2D 3D

Structure of 2281-11-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2281-11-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2281-11-0 ]

SDS Specification

Alternatived Products of [ 2281-11-0 ]

Product Details of [ 2281-11-0 ]

CAS No. :	2281-11-0	MDL No. :	MFCD00036911
Formula :	C₂₁H₄₅NO₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUBRCQBRKJXJEA-UHFFFAOYSA-N
M.W :	391.65	Pubchem ID :	92176
Synonyms :	Sulfobetaine-16	Chemical Name :	3-(Hexadecyldimethylammonio)propane-1-sulfonate

Calculated chemistry of [ 2281-11-0 ]

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	19
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.12
TPSA :	65.58 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	7.27
Log Po/w (WLOGP) :	6.56
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	4.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.000997 mg/ml ; 0.00000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.47
Solubility :	0.00000132 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.66
Solubility :	0.00000855 mg/ml ; 0.0000000218 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

Safety of [ 2281-11-0 ]

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 [ 2281-11-0 ]

* 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 [ 2281-11-0 ]
Downstream synthetic route of [ 2281-11-0 ]

[ 2281-11-0 ] Synthesis Path-Upstream 1~1

1
[ 1120-71-4 ]
[ 112-69-6 ]
[ 2281-11-0 ]

Reference： [1] Journal of Surfactants and Detergents, 2011, vol. 14, # 1, p. 31 - 35
[2] Journal of Physical Chemistry, 1984, vol. 88, # 25, p. 6357 - 6362
[3] Journal of Surfactants and Detergents, 2016, vol. 19, # 4, p. 813 - 822
[4] New Journal of Chemistry, 2017, vol. 41, # 2, p. 447 - 451
[5] Patent: CN105949018, 2016, A, . Location in patent: Paragraph 0017; 0018

[ 2281-11-0 ] Synthesis Path-Downstream 1~4

1
[ 1120-71-4 ]
[ 112-69-6 ]
[ 2281-11-0 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; at 20.0℃;	General procedure: The laboratory synthesis of sulfobetaines that belong to thegroup of N-alkyl-N,N-dimethyl-3-ammonio-1-propanesulfonateand N-alkyl-N,N-dimethyl-4-ammonio-1-butanesulfonate(Fig. 1) was carried out by the reaction of 1,3-propanesultone or 1,4-butanesultone with correspondingN,N-dimethylalkylamine in ethyl acetate at room temperature.The resulting crystalline products were separatedfrom the reaction mixture by filtration and further purifiedby recrystallization. The structure of the obtained compoundswas confirmed by spectroscopic methods and elementalanalysis. All surfactants synthesized are listed inTable 1.
	In ethyl acetate; at 60.0℃; for 3.0h;	Take 2.5 mL (0.03 mol) of 1,3-propane sultone slowly added to10 mL of ethyl acetate and 10.2 mL (0.3 mol) of N, N-dimethylhexadecylamine and stirred for 3 h at 60 C. to give a white precipitate,The white precipitate was washed twice with ethyl acetate and dried in vacuo at 60 C to give the product.

Reference： [1]Journal of Surfactants and Detergents,2011,vol. 14,p. 31 - 35
[2]Journal of Physical Chemistry,1984,vol. 88,p. 6357 - 6362
[3]Journal of Surfactants and Detergents,2016,vol. 19,p. 813 - 822
[4]New Journal of Chemistry,2017,vol. 41,p. 447 - 451
[5]Patent: CN105949018,2016,A .Location in patent: Paragraph 0017; 0018

Yield	Reaction Conditions	Operation in experiment
		EXAMPLES INCLUDE 4-[N,N-di(2-hydroxyethyl)-N-octadecylammonio]-butane-1-carboxylate; 5-[S-3-hydroxypropyl-S-hexadecylsulfonio]-3-hydroxypentane-1-sulfate; 3-[P,P-diethyl-P-3,6,9-trioxatetradecoxylphosphonio]-2-hydroxyl-propane-1-phosphate; 3-[N,N-dipropyl-N-3-dodecoxy-2-hydroxypropylammonio]-propane-1-phosphonate; 3-(N,N-dimethyl-N-hexadecylammonio)propane-1-sulfonate; 3-(N,N-dimethyl-N-hexadecylammonio)-2-hydroxypropane-1-sulfonate; 4-[N,N-di(2-hydroxyethyl)-N-(2-hydroxydodecyl)ammonio]-butane-1-carboxylate; 3-[S-ethyl-S-(3-dodecoxy-2-hydroxypropyl)sulfonio]-propane-1-phosphate; 3-[P,P-dimethyl-P-dodecylphosphonio]-propane-1-phosphonate; and ...

4
sodium vanadate [ No CAS ]
potassium γ-decatungstosilicate [ No CAS ]
[ 2281-11-0 ]
O₄₀SiV₂W₁₀^(6-)*2H⁽¹⁺⁾*4C₂₁H₄₆NO₃S⁽¹⁺⁾ [ No CAS ]

Reference： [1]New Journal of Chemistry,2017,vol. 41,p. 447 - 451

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H200	Unstable explosive
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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. 2281-11-0 ] {[proInfo.proName]}

Quality Control of [ 2281-11-0 ]

Related Doc. of [ 2281-11-0 ]

Product Details of [ 2281-11-0 ]

Calculated chemistry of [ 2281-11-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 2281-11-0 ]

Application In Synthesis of [ 2281-11-0 ]

[ 2281-11-0 ] Synthesis Path-Upstream 1~1

[ 2281-11-0 ] Synthesis Path-Downstream 1~4

Related Functional Groups of [ 2281-11-0 ]

Aliphatic Chain Hydrocarbons

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 2281-11-0 ]