[ CAS No. 5704-04-1 ] {[proInfo.proName]}

Name: 5704-04-1|2-((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)acetic acid|98%
Brand: Ambeed
SKU: A102157
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Quality Control of [ 5704-04-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5704-04-1 ]

SDS Specification

Alternatived Products of [ 5704-04-1 ]

Product Details of [ 5704-04-1 ]

CAS No. :	5704-04-1	MDL No. :	MFCD00004277
Formula :	C₆H₁₃NO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEQKRHFRPICQDD-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	79784
Synonyms :		Chemical Name :	2-((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)acetic acid

Calculated chemistry of [ 5704-04-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	39.05
TPSA :	110.02 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) :	-10.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-5.06
Log Po/w (WLOGP) :	-2.62
Log Po/w (MLOGP) :	-4.32
Log Po/w (SILICOS-IT) :	-1.57
Consensus Log Po/w :	-2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.63
Solubility :	76900.0 mg/ml ; 429.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.39
Solubility :	439000.0 mg/ml ; 2450.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.75
Solubility :	1010.0 mg/ml ; 5.66 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 5704-04-1 ]

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 [ 5704-04-1 ]

* 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.

Downstream synthetic route of [ 5704-04-1 ]

[ 5704-04-1 ] Synthesis Path-Downstream 1~83

1
[ 5704-04-1 ]
[ 102586-88-9 ]
[ 104876-18-8 ]

Reference： [1]Journal of Organic Chemistry,1986,vol. 51,p. 4866 - 4872

2
N-ε-(2-(diphenylphosphino)benzoyl)-N-α-(6-(2-(2-sulfonatobenzaldehyde)hydrazono)nicotinyl)-lysine methyl ester [ No CAS ]
99mtechnetium pertechnetate [ No CAS ]
[ 5704-04-1 ]
99mTc(HYNIC-Lys(OMe)-2-TPP)(tricine) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; tin(ll) chloride; In Saline; ethanol; water; at 95 - 100℃; for 0.166667 - 0.25h;pH 5.0;succinate buffer;	To a sealed 5.0 mL vial were added HYNIC-Lys(OMe)-2-TPP (1.0-100 mug), 0.4 mL of in 0.25 M succinate buffer (pH=5.0), 0.2 mL of ethanol, and 0.4 mL of <strong>[5704-04-1]tricin</strong>e solution (25-100 mg/mL in 0.25 M succinate buffer, pH=5.0). The mixture was immediately degassed under vacuum for 1-2 minutes. The vial containing the mixture was placed in a lead pig (to shield radiation). After addition of 0.5 mL of 99mTcO4- solution (20-30 mCi/mL in saline), and 25 muL of SnCl2.2H2O solution (1.0 mg/mL in 0.1 N HCl), the mixture was heated in a water-bath at 95-100 C. for 10-15 minutes. After cooling to room temperature, a sample of the resulting solution was analyzed by radio-HPLC and ITLC. The labeling yield was >90%. In all the cases, formation of [99mTc]colloid was minimal.

Reference： [1]Patent: US2005/8575,2005,A1 .Location in patent: Page column 39

Yield	Reaction Conditions	Operation in experiment
		In addition to tris-(hydroxymethyl)aminomethane the following amino compounds are preferred: 1,3-bis[tris(hydroxymethyl)methylamino]-propane N-tris(hydroxymethyl)methyl-3-aminopropane sulfonic acid N-tris[hydroxymethyl]methyl-2-aminoethane sulfonic acid N-tris(hydroxymethyl)methylglycine
		Examples of the Good's buffer include, but are not limited to, ... 3-morpholino-2-hydroxypropanesulfonic acid (MOPSO), 3-morpholinopropanesulfonic acid (MOPS), N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfonic acid (TES), 2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanesulfonic acid (HEPES), N-[tris(hydroxymethyl)methyl]glycine (Tricine), N,N-bis(2-hydroxyethyl)glycine (Bicine), N-tris(hydroxymethyl)methyl-3-aminopropanesulfonic acid (TAPS), N-cyclohexyl-2-aminoethanesulfonic acid (CHES), ...

5
[ 5704-04-1 ]
[ 100-52-7 ]
[ 99685-96-8 ]
C₇₂H₁₉NO₃ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2003,vol. 125,p. 13648 - 13649

6
[ 64-17-5 ]
[ 5704-04-1 ]
C₈H₁₇NO₅ [ No CAS ]

Reference： [1]Patent: US6346547,2002,B1 .Location in patent: Page column 17

7
sodium [99Tc]pertechnetate [ No CAS ]
[ 139-13-9 ]
[ 5704-04-1 ]
(99m)Tc(HYNIC-Lys(OMe)-NIC)(tricine) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
> 95%	With hydrogenchloride; tin(ll) chloride; In water; at 100℃; for 0.166667h;pH 5.0;Succinate buffer;	[99mTc(HYNIC-Lys(OMe)-NIC)(<strong>[5704-04-1]tricin</strong>e)] To a sealed 5.0 mL vial were added 0.5 mL of HYNIC-Lys(OMe)-NIC solution (10 mug/mL) in 0.25 M succinate buffer (pH=5.0), and 0.2 mL of <strong>[5704-04-1]tricin</strong>e solution (100 mg/mL in 0.25 M succinate buffer, pH=5.0). After addition of 0.4 mL of 99mTcO4- solution (30 mCi) and 25 muL of SnCl2.2H2O solution (1.0 mg/mL in 0.1 N HCl), the mixture was heated in a water-bath at 100 C. for 10 minutes. After cooling to room temperature, a sample of the resulting solution was analyzed by radio-HPLC (Gradient I) and ITLC. The radiolabeling yield was >95%.

Reference： [1]Patent: US2005/10038,2005,A1 .Location in patent: Page 43

8
N-ε-(picolinyl)-N-α-(6-(2-(2-sulfonatobenzaldehyde)hydrazono)nicotinyl)lysine methyl ester [ No CAS ]
sodium [99Tc]pertechnetate [ No CAS ]
[ 5704-04-1 ]
[99mTc(HYNIC-Lys(OMe)-Pic)(tricine)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With hydrogenchloride; tin(ll) chloride; In water; at 100℃; for 0.166667h;pH 5.0;	[99mTc(HYNIC-Lys(OMe)-Pic)(<strong>[5704-04-1]tricin</strong>e)] [0935] To a sealed 5.0 mL vial were added 0.8 mL of HYNIC-Lys(OMe)-Pic solution (12 ?g/mL) in 0.25 M succinate buffer (pH=5.0), and 0.2 mL of <strong>[5704-04-1]tricin</strong>e solution (100 mg/mL in 0.25 M succinate buffer, pH=5.0). After addition of 0.3 mL of 99mTcO4? solution (?35 mCi) and 25 ?L of SnCl2.2H2O solution (1.0 mg/mL in 0.1 N HCl), the mixture was heated in a water-bath at 100 C. for 10 minutes. After cooling to room temperature, a sample of the resulting solution was analyzed by radio-HPLC (Gradient J) and ITLC. The radiolabeling yield was 50%.

Reference： [1]Patent: US2005/10038,2005,A1 .Location in patent: Page 44

9
1-(N-(6-(2-(2-sulfonatobenzaldehyde)hydrazono)nicotinyl))-6-(nicotinoyl) hexanediamine [ No CAS ]
sodium [99Tc]pertechnetate [ No CAS ]
[ 5704-04-1 ]
[99mTc(HYNIC-HD-NIC)(tricine)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
> 95%	With hydrogenchloride; tin(ll) chloride; In ethanol; water; at 100℃; for 0.166667h;pH 5.0;	[99mTc(HYNIC-HD-NIC)(<strong>[5704-04-1]tricin</strong>e)] [0936] To a sealed 5.0 mL vial were added 0.2 mL of HYNIC-HD-NIC solution (10 ?g/mL) in ethanol, 0.5 mL of 0.25 M succinate buffer (pH=5.0), and 0.2 mL of <strong>[5704-04-1]tricin</strong>e solution (100 mg/mL in 0.25 M succinate buffer, pH=5.0). After addition of 0.3 mL of 99mTcO4? solution (?25 mCi) and 25 ?L of SnCl2.2H2O solution (1.0 mg/mL in 0.1 N HCl), the mixture was heated in a water-bath at 100 C. for 10 minutes. After cooling to room temperature, a sample of the resulting solution was analyzed by radio-HPLC (Gradient I) and ITLC. The radiolabeling yield was >95%. .

Reference： [1]Patent: US2005/10038,2005,A1 .Location in patent: Page 44

10
HYNIC-Lys(OMe)-His [ No CAS ]
sodium [99Tc]pertechnetate [ No CAS ]
[ 5704-04-1 ]
[99mTc(HYNIC-Lys(OMe)-His)(tricine)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
> 95%	With hydrogenchloride; tin(ll) chloride; In water; at 100℃; for 0.25h;pH 5.0;Succinate buffer;	[99mTc(HYNIC-Lys(OMe)-His)(<strong>[5704-04-1]tricin</strong>e)] To a sealed 5.0 mL vial were added HYNIC-Lys(OMe)-His (100 mug), 1.0 mL of in 0.25 M succinate buffer (pH=5.0), and 0.3 mL of <strong>[5704-04-1]tricin</strong>e solution (100 mg/mL in 0.25 M succinate buffer, pH=5.0). After addition of 0.3 mL of 99mTcO4- solution (30 mCi) and 25 muL of SnCl2.2H2O solution (1.0 mg/mL in 0.1 N HCl), the mixture was heated in a water-bath at 100 C. for 15 minutes. After cooling to room temperature, a sample of the resulting solution was analyzed by radio-HPLC (Gradient I) and ITLC. The radiolabeling yield was >95%.

Reference： [1]Patent: US2005/10038,2005,A1 .Location in patent: Page 43

11
N-ε-(4-(diphenylphosphino)benzoyl)-N-α-(6-(2-(2-sulfonatobenzaldehyde)hydrazono)nicotinyl)-lysine methyl ester [ No CAS ]
99mtechnetium pertechnetate [ No CAS ]
[ 5704-04-1 ]
99mTc(HYNIC-Lys(OMe)-4-TPP)(tricine) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; tin(ll) chloride; In Saline; ethanol; water; at 95 - 100℃; for 0.166667 - 0.25h;pH 5.0;succinate buffer;	To a sealed 5.0 mL vial were added HYNIC-Lys(OMe)-4-TPP (1.0-100 mug), 0.4 mL of in 0.25 M succinate buffer (pH=5.0), 0.2 mL of ethanol, and 0.4 mL of <strong>[5704-04-1]tricin</strong>e solution (25-100 mg/mL in 0.25 M succinate buffer, pH=5.0). The mixture was immediately degassed under vacuum for 1-2 minutes. The vial containing the mixture was placed in a lead pig (to shield radiation). After addition of 0.5 mL of 99mTcO4- solution (20-30 mCi/mL in saline), and 25 muL of SnCl2.2H2O solution (1.0 mg/mL in 0.1 N HCl), the mixture was heated in a water-bath at 95-100 C. for 10-15 minutes. After cooling to room temperature, a sample of the resulting solution was analyzed by radio-HPLC and ITLC. The labeling yield was >85%. In all the cases, formation of [99mTc]colloid was minimal.

Reference： [1]Patent: US2005/8575,2005,A1 .Location in patent: Page column 39

12
vanadate [ No CAS ]
[ 5704-04-1 ]
N-(tris(hydroxymethyl)methyl)glycine-vanadate complex [ No CAS ]

Reference： [1]Inorganic Chemistry,1988,vol. 27,p. 1797 - 1806

13
[ 59-67-6 ]
sodium [99Tc]pertechnetate [ No CAS ]
C₅₂H₇₅N₁₇SO₁₁ [ No CAS ]
[ 5704-04-1 ]
[⁽⁹⁹⁾Tc(OOCCH₂NHC(CH₂OH)2CH₂O)(NC₅H₄COOH)(N₁₇SO₁₁C₅₂H₇₃)] [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2005,vol. 35,p. 43 - 51

14
sodium [99Tc]pertechnetate [ No CAS ]
C₅₂H₇₅N₁₇SO₁₁ [ No CAS ]
[ 5704-04-1 ]
[⁽⁹⁹⁾Tc(OOCCH₂NHC(CH₂OH)3)(OOCCH₂NHC(CH₂OH)2(CH₂O))(N₁₇SO₁₁C₅₂H₇₃)] [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2005,vol. 35,p. 43 - 51

15
[ 59-67-6 ]
sodium [99Tc]pertechnetate [ No CAS ]
N₁₇SO₁₁C₅₄H₇₉ [ No CAS ]
[ 5704-04-1 ]
[⁽⁹⁹⁾Tc(OOCCH₂NHC(CH₂OH)2CH₂O)(NC₅H₄COOH)(N₁₇SO₁₁C₅₄H₇₇)] [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2005,vol. 35,p. 43 - 51

16
sodium [99Tc]pertechnetate [ No CAS ]
N₁₇SO₁₁C₅₄H₇₉ [ No CAS ]
[ 5704-04-1 ]
[⁽⁹⁹⁾Tc(OOCCH₂NHC(CH₂OH)3)(OOCCH₂NHC(CH₂OH)2(CH₂O))(N₁₇SO₁₁C₅₄H₇₇)] [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2005,vol. 35,p. 43 - 51

17
[ 92622-25-8 ]
[ 5704-04-1 ]
[ 62437-99-4 ]
[ 603-35-0 ]
[ 216527-01-4 ]
[ 190974-77-7 ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

18
[ 4930-98-7 ]
sodium [99Tc]pertechnetate [ No CAS ]
[ 5704-04-1 ]
[ 603-35-0 ]
[ 216527-01-4 ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

19
sodium [99Tc]pertechnetate [ No CAS ]
C₃₈H₅₅N₁₃O₉*2CF₃CO₂H [ No CAS ]
[ 5704-04-1 ]
[ 63995-75-5 ]
Na⁽¹⁺⁾*⁽⁹⁹⁾Tc(O₂CCH₂NHC(CH₂OH)2CH₂O)(C₃₈H₅₂N₁₃O₉)(P(C₆H₅)2(C₆H₄SO₃))^(1-)=C₆₂H₇₇N₁₄NaO₁₇PS⁽⁹⁹⁾Tc [ No CAS ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335
[2]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

20
sodium [99Tc]pertechnetate [ No CAS ]
C₃₈H₅₅N₁₃O₉*2CF₃CO₂H [ No CAS ]
[ 5704-04-1 ]
disodium P-phenyl-3,3'-phosphinediyl-bis(benzenesulfonate) [ No CAS ]
2Na⁽¹⁺⁾*⁽⁹⁹⁾Tc(O₂CCH₂NHC(CH₂OH)2CH₂O)(C₃₈H₅₂N₁₃O₉)(P(C₆H₅)(C₆H₄SO₃)2)^(2-)=C₆₂H₇₆N₁₄Na₂O₂₀PS₂⁽⁹⁹⁾Tc [ No CAS ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335
[2]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

21
sodium [99Tc]pertechnetate [ No CAS ]
C₃₈H₅₅N₁₃O₉*2CF₃CO₂H [ No CAS ]
[ 5704-04-1 ]
[ 63995-70-0 ]
3Na⁽¹⁺⁾*⁽⁹⁹⁾Tc(O₂CCH₂NHC(CH₂OH)2CH₂O)(C₃₈H₅₂N₁₃O₉)(P(C₆H₄SO₃)3)^(3-)=C₆₂H₇₅N₁₄Na₃O₂₃PS₃⁽⁹⁹⁾Tc [ No CAS ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335
[2]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

22
copper(II) choride dihydrate [ No CAS ]
[ 5704-04-1 ]
[ 67784-45-6 ]

Reference： [1]Acta Crystallographica, Section C: Crystal Structure Communications,2001,vol. 57,p. 9 - 11

23
[ 148-24-3 ]
cobalt(II) nitrate hexahydrate [ No CAS ]
[ 5704-04-1 ]
[ 7732-18-5 ]
H⁽¹⁺⁾*Co((HOCH₂)3CNCH₂CO₂)(C₅H₃NC₄H₃O)(H₂O)2^(1-)*H₂O=H[Co((HOCH₂)3CNCH₂CO₂)(C₅H₃NC₄H₃O)(H₂O)2]H₂O [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry,2002,vol. 32,p. 981 - 1000

24
[ 148-24-3 ]
copper nitrate hemi(pentahydrate) [ No CAS ]
[ 5704-04-1 ]
[ 7732-18-5 ]
H⁽¹⁺⁾*Cu((HOCH₂)3CNCH₂CO₂)(C₅H₃NC₄H₃O)(H₂O)2^(1-)=H[Cu((HOCH₂)3CNCH₂CO₂)(C₅H₃NC₄H₃O)(H₂O)2] [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry,2002,vol. 32,p. 981 - 1000

25
[ 148-24-3 ]
nickel(II) nitrate hexahydrate [ No CAS ]
[ 5704-04-1 ]
[ 7732-18-5 ]
H⁽¹⁺⁾*Ni((HOCH₂)3CNCH₂CO₂)(C₅H₃NC₄H₃O)(H₂O)2^(1-)*H₂O=H[Ni((HOCH₂)3CNCH₂CO₂)(C₅H₃NC₄H₃O)(H₂O)2]H₂O [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry,2002,vol. 32,p. 981 - 1000

26
[ 92622-25-8 ]
C₃₈H₅₅N₁₃O₉*2CF₃CO₂H [ No CAS ]
[ 5704-04-1 ]
[ 63995-75-5 ]
Na⁽¹⁺⁾*⁽⁹⁹⁾Tc(O₂CCH₂NHC(CH₂OH)2CH₂O)(C₃₈H₅₂N₁₃O₉)(P(C₆H₅)2(C₆H₄SO₃))^(1-)=C₆₂H₇₇N₁₄NaO₁₇PS⁽⁹⁹⁾Tc [ No CAS ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

27
[ 80572-90-3 ]
C₃₈H₅₅N₁₃O₉*2CF₃CO₂H [ No CAS ]
[ 5704-04-1 ]
[ 63995-70-0 ]
3Na⁽¹⁺⁾*⁽⁹⁹⁾Tc(O₂CCH₂NHC(CH₂OH)2CH₂O)(C₃₈H₅₂N₁₃O₉)(P(C₆H₄SO₃)3)^(3-)=C₆₂H₇₅N₁₄Na₃O₂₃PS₃⁽⁹⁹⁾Tc [ No CAS ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

28
[ 92622-25-8 ]
C₃₈H₅₅N₁₃O₉*2CF₃CO₂H [ No CAS ]
[ 5704-04-1 ]
disodium P-phenyl-3,3'-phosphinediyl-bis(benzenesulfonate) [ No CAS ]
2Na⁽¹⁺⁾*⁽⁹⁹⁾Tc(O₂CCH₂NHC(CH₂OH)2CH₂O)(C₃₈H₅₂N₁₃O₉)(P(C₆H₅)(C₆H₄SO₃)2)^(2-)=C₆₂H₇₆N₁₄Na₂O₂₀PS₂⁽⁹⁹⁾Tc [ No CAS ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

29
[ 92622-25-8 ]
C₃₈H₅₅N₁₃O₉*2CF₃CO₂H [ No CAS ]
[ 5704-04-1 ]
[ 63995-70-0 ]
3Na⁽¹⁺⁾*⁽⁹⁹⁾Tc(O₂CCH₂NHC(CH₂OH)2CH₂O)(C₃₈H₅₂N₁₃O₉)(P(C₆H₄SO₃)3)^(3-)=C₆₂H₇₅N₁₄Na₃O₂₃PS₃⁽⁹⁹⁾Tc [ No CAS ]

Reference： [1]Inorganic Chemistry,1999,vol. 38,p. 1326 - 1335

30
[ 5704-04-1 ]
[ 7732-18-5 ]
nickel(II) nitrate [ No CAS ]
[ 2382-96-9 ]
[Ni[(HOCH₂)3CNCH₂COO][C₇H₄NO(S)]2(H₂O)2]^(2-)*2H⁽¹⁺⁾=H₂[Ni[(HOCH₂)3CNCH₂COO][C₇H₄NO(S)]2(H₂O)2] [ No CAS ]