[ CAS No. 3493-12-7 ] {[proInfo.proName]}

Name: 3493-12-7|(3-Amino-3-carboxypropyl)dimethylsulfonium chloride|98%
Brand: Ambeed
SKU: A948177
Price: 5.0 USD
Availability: InStock
Rating: 92 (28 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 3493-12-7 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 3493-12-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3493-12-7 ]

SDS Specification

Alternatived Products of [ 3493-12-7 ]

Product Details of [ 3493-12-7 ]

CAS No. :	3493-12-7	MDL No. :	MFCD00031700
Formula :	C₆H₁₄ClNO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYGVPKMVGSXPCQ-UHFFFAOYSA-N
M.W :	199.70	Pubchem ID :	14220
Synonyms :	VitaMin U;Cabagin-U;Smethylmethionine;Methylmethioninesulfonium Chloride

Calculated chemistry of [ 3493-12-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.71
TPSA :	88.62 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.23
Log Po/w (WLOGP) :	-3.33
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	-1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.59
Solubility :	778.0 mg/ml ; 3.9 mol/l
Class :	Highly soluble
Log S (Ali) :	0.9
Solubility :	1590.0 mg/ml ; 7.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	46.5 mg/ml ; 0.233 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 3493-12-7 ]

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 [ 3493-12-7 ]

* 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 [ 3493-12-7 ]

[ 3493-12-7 ] Synthesis Path-Downstream 1~38

1
[ 16887-00-6 ]
[ 3493-12-7 ]
chloroperoxidase [ No CAS ]
[ 74-83-9 ]
[ 74-87-3 ]
[ 74-88-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sea salt; dihydrogen peroxide; potassium carbonate In phosphate buffer

Reference： [1]Urhahn, Thorsten; Ballschmiter, Karlheinz [Chemosphere, 1998, vol. 37, # 6, p. 1017 - 1032]

2
[ 10097-32-2 ]
[ 3493-12-7 ]
chloroperoxidase [ No CAS ]
[ 74-83-9 ]
[ 74-88-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sea salt; dihydrogen peroxide; potassium carbonate In phosphate buffer

Reference： [1]Urhahn, Thorsten; Ballschmiter, Karlheinz [Chemosphere, 1998, vol. 37, # 6, p. 1017 - 1032]

3
[ 14362-44-8 ]
[ 3493-12-7 ]
chloroperoxidase [ No CAS ]
[ 74-83-9 ]
[ 74-88-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sea salt; dihydrogen peroxide; potassium carbonate In phosphate buffer

Reference： [1]Urhahn, Thorsten; Ballschmiter, Karlheinz [Chemosphere, 1998, vol. 37, # 6, p. 1017 - 1032]

4
[ 3493-12-7 ]
(3-carboxy-3-chloro-propyl)-dimethyl sulfonium [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium nitrite

Reference： [1]Leaver; Challenger [Journal of the Chemical Society, 1957, p. 39,46]

Yield	Reaction Conditions	Operation in experiment
	Methionin-methyl-sulfonium-fluorborat (VII), KCl, W.;

6
cobalt(III) hydroxide [ No CAS ]
[ 3493-12-7 ]
Co{(CH₃)2S(Cl)(CH₂)2CH(NH₂)COO}3*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In not given room temp.;

Reference： [1]Akbarov, A. B. [Koordinatsionnaya Khimiya, 1989, vol. 15, p. 1 - 22][Koordinatsionnaya Khimiya, 1989, vol. 15, p. 3 - 25]

7
cobalt(III) hydroxide [ No CAS ]
[ 3493-12-7 ]
Co{(CH₃)2S(Cl)(CH₂)2CH(NH₂)COO}3*4H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In not given heating (67-70°C, 3 h);

Reference： [1]Akbarov, A. B. [Koordinatsionnaya Khimiya, 1989, vol. 15, p. 1 - 22][Koordinatsionnaya Khimiya, 1989, vol. 15, p. 3 - 25]

8
[ 3493-12-7 ]
[ 7646-79-9 ]
2(CH₃)2S(CH₂)2CH(NH₃)COO⁽¹⁺⁾*CoCl₄^(2-)={(CH₃)2S(CH₂)2CH(NH₃)COO}2CoCl₄ [ No CAS ]
(CH₃)2S(CH₂)2CH(NH₃)COO⁽¹⁺⁾*CoCl₃^(1-)={(CH₃)2S(CH₂)2CH(NH₃)COO}CoCl₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetone

Reference： [1]Akbarov, A. B. [Koordinatsionnaya Khimiya, 1989, vol. 15, p. 1 - 22][Koordinatsionnaya Khimiya, 1989, vol. 15, p. 3 - 25]

9
[ 617-65-2 ]
[ 3493-12-7 ]
zinc(II) oxide [ No CAS ]
[ 132032-38-3 ]

Yield	Reaction Conditions	Operation in experiment
93%	In water reaction of ZnO with ligands in H2O (equimolar amounts); elem. anal.;

Reference： [1]Akbarov, A. B.; Mutalibov, A. S. [Journal of general chemistry of the USSR, 1990, vol. 60, p. 1691 - 1695][J.Gen.Chem.USSR (Engl.Transl.), 1990, vol. 60, p. 1892 - 1897]

10
[ 3493-12-7 ]
[ 56-40-6 ]
zinc(II) oxide [ No CAS ]
(diaquachloro-S-methylmethioniato)(glycinato)zinc [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	In water reaction of ZnO with ligands in H2O (equimolar amounts); elem. anal.;

Reference： [1]Akbarov, A. B.; Mutalibov, A. S. [Journal of general chemistry of the USSR, 1990, vol. 60, p. 1691 - 1695][J.Gen.Chem.USSR (Engl.Transl.), 1990, vol. 60, p. 1892 - 1897]

11
[ 3493-12-7 ]
[ 617-45-8 ]
zinc(II) oxide [ No CAS ]
(diaquachloro-S-methylmethioninato)(asparaginato)-O,O'-zinc [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	In ethanol reaction of ZnO with ligands in H2O (equimolar amounts); elem. anal.;

Reference： [1]Akbarov, A. B.; Mutalibov, A. S. [Journal of general chemistry of the USSR, 1990, vol. 60, p. 1691 - 1695][J.Gen.Chem.USSR (Engl.Transl.), 1990, vol. 60, p. 1892 - 1897]

12
[ 3493-12-7 ]
[ 302-72-7 ]
zinc(II) oxide [ No CAS ]
(aquachloro-S-methylmethioniato)(alaninato)zinc [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	In water reaction of ZnO with ligands in H2O (equimolar amounts); elem. anal.;

Reference： [1]Akbarov, A. B.; Mutalibov, A. S. [Journal of general chemistry of the USSR, 1990, vol. 60, p. 1691 - 1695][J.Gen.Chem.USSR (Engl.Transl.), 1990, vol. 60, p. 1892 - 1897]

13
nickel(II) chloride hexahydrate [ No CAS ]
[ 617-65-2 ]
[ 3493-12-7 ]
{NiCl₃(H₂O)3}^(1-)*(CH₃)2SC₃H₅NH₂COOH⁽¹⁺⁾*COOHCHNH₂C₂H₄COOH*8H₂O={NiCl₃(H₂O)3}(CH₃)2SC₃H₅NH₂COOH(COOHCHNH₂C₂H₄COOH)*8H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol addn. of an equimolar quantity of NiCl2*6H2O to satd. solns. of the ligands in ethanol; purifn. with ethanol, isolation from the mother soln. with acetone, elem. anal.;

Reference： [1]Akbarov, A. B.; Mutalibov, A. S. [Russian Journal of Inorganic Chemistry, 1990, vol. 35, p. 38 - 42][Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.), 1990, vol. 35, p. 70 - 76]

14
copper(II) choride dihydrate [ No CAS ]
[ 617-65-2 ]
[ 3493-12-7 ]
Cu⁽²⁺⁾*2Cl^(1-)*HOOCC₂H₄CH(NH₂)COO^(1-)*H₂O*HO₂CCH(NH₂)CH₂CH₂S(CH₃)2⁽¹⁺⁾={CuCl₂(C₅H₈O₄N)(H₂O)}{HO₂CCH(NH₂)CH₂CH₂S(CH₃)2} [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water addn. of Cu-salt in EtOH to saturated aq. soln. of ligands, stirred until no further decolourisation of the supernatant liquid; sepn. of the mother-liquor, residue treated two or three times with EtOH and with acetone until the organic solvent gave negative test for Cl(1-), powdered product washed three times with ether; elem. anal.;

Reference： [1]Akbarov, A. B.; Mutalibov, A. S. [Russian Journal of Inorganic Chemistry, 1990, vol. 35, p. 375 - 378][Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.), 1990, vol. 35, p. 665 - 671]

15
[ 719261-06-0 ]
[ 617-65-2 ]
[ 3493-12-7 ]
Ni((CH₃)2SCH₂CH₂CH(NH₂)COO)(COOCH(NH₂)(CH₂)2COOH)(H₂O)2⁽¹⁺⁾*Cl^(1-)=Ni((CH₃)2S(Cl)C₃H₅(NH₂)COO)(COOCH(NH₂)C₂H₄COOH)*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water addn. of basic NiCO3 to equimolar quantities of the ligands dissolved in water; filtration, salting-out by repeated treating with acetone, elem. anal.;

16
nickel(II) chloride hexahydrate [ No CAS ]
[ 3493-12-7 ]
[ 56-40-6 ]
{NiCl₃(H₂O)3}^(1-)*(CH₃)2SCH₂CH₂CH(NH₂)COOH⁽¹⁺⁾*CH₂(NH₂)COOH*2H₂O={NiCl₃(H₂O)3}((CH₃)2SC₃H₅(NH₂)COOH)(CH₂(NH₂)COOH)*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol addn. of an equimolar quantity of NiCl2*6H2O to satd. solns. of the ligands in ethanol; purifn. with ethanol, isolation from the mother soln. with acetone, elem. anal.;

17
nickel(II) chloride hexahydrate [ No CAS ]
[ 3493-12-7 ]
[ 617-45-8 ]
{NiCl₃(H₂O)3}^(1-)*(CH₃)2SC₃H₅NH₂COOH⁽¹⁺⁾*COOHCHNH₂CH₂COOH*5H₂O={NiCl₃(H₂O)3}(CH₃)2SC₃H₅NH₂COOH(COOHCHNH₂CH₂COOH)*5H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol addn. of an equimolar quantity of NiCl2*6H2O to satd. solns. of the ligands in ethanol; purifn. with ethanol, isolation from the mother soln. with acetone, elem. anal.;

18
nickel(II) chloride hexahydrate [ No CAS ]
[ 3493-12-7 ]
[ 302-72-7 ]
{NiCl₃(H₂O)3}^(1-)*(CH₃)2SCH₂CH₂CH(NH₂)COOH⁽¹⁺⁾*CH₃CH(NH₂)COOH*3H₂O={NiCl₃(H₂O)3}(CH₃)2SC₃H₅(NH₂)COOH(CH₃CHNH₂COOH)*3H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol addn. of an equimolar quantity of NiCl2*6H2O to satd. solns. of the ligands in ethanol; purifn. with ethanol, isolation from the mother soln. with acetone, elem. anal.;

19
copper(II) choride dihydrate [ No CAS ]
[ 3493-12-7 ]
[ 56-40-6 ]
CuCl₂(H₂NCH₂COO)(H₂O)2^(1-)*HO₂CCH(NH₂)CH₂CH₂S(CH₃)2⁽¹⁺⁾*2H₂O={CuCl₂(H₂NCH₂COO)(H₂O)2}(HO₂CCH(NH₂)CH₂CH₂S(CH₃)2)*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water addn. of Cu-salt in EtOH to saturated aq. soln. of ligands, stirred until no further decolourisation of the supernatant liquid; sepn. of the mother-liquor, residue treated two or three times with EtOH and with acetone until the organic solvent gave negative test for Cl(1-), powdered product washed three times with ether; elem. anal.;

20
copper(II) choride dihydrate [ No CAS ]
[ 3493-12-7 ]
[ 617-45-8 ]
CuCl₂(HOOCCH₂CHNH₂COO)(H₂O)2^(1-)*HO₂CCHNH₂CH₂CH₂S(CH₃)2⁽¹⁺⁾={CuCl₂(HOOCCH₂CHNH₂COO)(H₂O)2}{HO₂CCHNH₂CH₂CH₂S(CH₃)2} [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water addn. of Cu-salt in EtOH to saturated aq. soln. of ligands, stirred until no further decolourisation of the supernatant liquid; sepn. of the mother-liquor, residue treated two or three times with EtOH and with acetone until the organic solvent gave negative test for Cl(1-), powdered product washed three times with ether; elem. anal.;

21
copper(II) choride dihydrate [ No CAS ]
[ 3493-12-7 ]
[ 302-72-7 ]
Cu⁽²⁺⁾*2Cl^(1-)*CH₃CH(NH₂)COO^(1-)*H₂O*HO₂CCH(NH₂)CH₂CH₂S(CH₃)2⁽¹⁺⁾={CuCl₂(CH₃CH(NH₂)COO)(H₂O)}(HO₂CCH(NH₂)CH₂CH₂S(CH₃)2) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water addn. of Cu-salt in EtOH to saturated aq. soln. of ligands, stirred until no further decolourisation of the supernatant liquid; sepn. of the mother-liquor, residue treated two or three times with EtOH and with acetone until the organic solvent gave negative test for Cl(1-), powdered product washed three times with ether; elem. anal.;

22
iron(III) chloride hexahydrate [ No CAS ]
[ 1187-84-4 ]
[ 3493-12-7 ]
Fe⁽³⁺⁾*O₂CCH(NH₂)CH₂CH₂S(CH₃)2*Cl^(1-)*2O₂CCH(NH₂)CH₂SCH₃^(1-)*3H₂O=Fe(O₂CCH(NH₂)CH₂CH₂S(CH₃)2Cl)(O₂CCH(NH₂)CH₂SCH₃)2*3H₂O [ No CAS ]

Reference： [1]Russian Journal of Inorganic Chemistry,1990,vol. 35,p. 372 - 375
Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.),1990,vol. 35,p. 660 - 664

23
[ 328-50-7 ]
[ 3493-12-7 ]
zinc(II) oxide [ No CAS ]
Zn(O₂CC(O)CH₂CH₂CO₂H)(O₂CCH(NH₂)(CH₂)2S(CH₃)2)(H₂O)⁽¹⁺⁾*Cl^(1-)=Zn(O₂CC(O)CH₂CH₂CO₂H)(O₂CCH(NH₂)(CH₂)2S(CH₃)2Cl)*H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water react. with ZnO with stirring until dissolution of the ZnO; salting-out with acetone, elem. anal.;

Reference： [1]Akbarov, A. B.; Aliev, U. E.; Mutalibov, A. S. [Russian Journal of Inorganic Chemistry, 1992, vol. 37, p. 177 - 181][Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.), 1992, vol. 37, p. 373 - 379]

24
[ 719261-06-0 ]
[ 3493-12-7 ]
[ 56-40-6 ]
Ni((CH₃)2SCH₂CH₂CH(NH₂)COO)(CH₂(NH₂)COO)⁽¹⁺⁾(H₂O)2*Cl^(1-)=Ni((CH₃)2S(Cl)CH₂CH₂CH(NH₂)COO)(CH₂(NH₂)COO)*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water addn. of basic NiCO3 to equimolar quantities of the ligands dissolved in water; filtration, salting-out by repeated treating with acetone, elem. anal.;

25
[ 719261-06-0 ]
[ 3493-12-7 ]
[ 617-45-8 ]
Ni((CH₃)2SCH₂CH₂CH(NH₂)COO)(COOCH(NH₃)CH₂COO)(H₂O)2⁽¹⁺⁾*Cl^(1-)*H₂O=Ni((CH₃)2S(Cl)C₃H₅(NH₂)COO)(COOCH(NH₃)CH₂COO)*3H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water addn. of basic NiCO3 to equimolar quantities of the ligands dissolved in water; filtration, salting-out by repeated treating with acetone, elem. anal.;

26
ferric hydroxide [ No CAS ]
[ 1187-84-4 ]
[ 3493-12-7 ]
Fe⁽³⁺⁾*2O₂CCHNH₂CH₂CH₂S(CH₃)2*2Cl^(1-)*O₂CCH(NH₂)CH₂SCH₃^(1-)*2H₂O=Fe(O₂CCH(NH₂)CH₂CH₂S(CH₃)2Cl)2(O₂CCH(NH₂)CH₂SCH₃)*2H₂O [ No CAS ]

Reference： [1]Russian Journal of Inorganic Chemistry,1990,vol. 35,p. 372 - 375
Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.),1990,vol. 35,p. 660 - 664

27
ferric hydroxide [ No CAS ]
[ 1187-84-4 ]
[ 3493-12-7 ]
Fe⁽³⁺⁾*O₂CCH(NH₂)CH₂CH₂S(CH₃)2*Cl^(1-)*2O₂CCH(NH₂)CH₂SCH₃^(1-)=Fe(O₂CCH(NH₂)CH₂CH₂S(CH₃)2Cl)(O₂CCH(NH₂)CH₂SCH₃)2 [ No CAS ]

Reference： [1]Russian Journal of Inorganic Chemistry,1990,vol. 35,p. 372 - 375
Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.),1990,vol. 35,p. 660 - 664

28
ferric hydroxide [ No CAS ]
rac-cysteine [ No CAS ]
[ 3493-12-7 ]
Fe⁽³⁺⁾*(O₂CCH(NH₂)CH₂CH₂S(CH₃)2Cl)^(1-)*2(O₂CCH(NH₂)CH₂SH)^(1-)*4H₂O=Fe(O₂CCH(NH₂)CH₂CH₂S(CH₃)2Cl)(O₂CCH(NH₂)CH₂SH)2*4H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water addn. of vitamin U and cysteine to metal hydroxide in water (molar ratio 1:2:1), stirred (6 d), loose ppt.; sepn. of the ppt. from the supernatant liquid, treated with acetone, when it became viscous, treated with acetone to give a powder, washed with ether; elem. anal.;