[ CAS No. 3458-72-8 ] {[proInfo.proName]}

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

2D 3D

Structure of 3458-72-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3458-72-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3458-72-8 ]

SDS Specification

Alternatived Products of [ 3458-72-8 ]

Product Details of [ 3458-72-8 ]

CAS No. :	3458-72-8	MDL No. :	MFCD00036406
Formula :	C₆H₁₇N₃O₇	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWYZEGXAUVWDED-UHFFFAOYSA-N
M.W :	243.22	Pubchem ID :	18954
Synonyms :		Chemical Name :	2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt

Calculated chemistry of [ 3458-72-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	49.6
TPSA :	140.62 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-15.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-10.75
Log Po/w (WLOGP) :	-4.12
Log Po/w (MLOGP) :	-14.87
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-6.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	5.75
Solubility :	138000000.0 mg/ml ; 568000.0 mol/l
Class :	Highly soluble
Log S (Ali) :	8.65
Solubility :	109000000000.0 mg/ml ; 448000000.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.71
Solubility :	12500.0 mg/ml ; 51.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Safety of [ 3458-72-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3458-72-8 ]

* 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 [ 3458-72-8 ]

[ 3458-72-8 ] Synthesis Path-Downstream 1~7

1
[ 77-92-9 ]
[ 3458-72-8 ]

Reference： [1]Journal of the American Chemical Society,1915,vol. 37,p. 211

3
[ 3458-72-8 ]
[ 7440-44-0 ]

Reference： [1]Chemical Communications,2015,vol. 51,p. 3545 - 3548

4
[ 3458-72-8 ]
silver nitrate [ No CAS ]
[ 126-45-4 ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 20.0℃;	General procedure: Typically, a certain amount of GO dispersion was added to 6 mL AgNO3 solution (0.1 M) to obtain a homogenous solution. Then, 20 mL <strong>[3458-72-8]ammonium citrate</strong> solution (0.1 M) was added dropwise under magnetic stirring at room temperature. The gray precipitation was collected by centrifugation and rinsed with deionized water. The precipitation was re-dispersed into 20 mL water and irradiated for2 h. The obtained powders were dried in an oven at 70 C for a day and denoted as GAC-wt.%, where wt.% is the weight ratio of GO to C6H5Ag3O7. Pure C6H5Ag3O7 was prepared under the same experimentalc onditions without GO.

Reference： [1]Catalysis Communications,2015,vol. 68,p. 15 - 19

5
tetrabutoxytitanium [ No CAS ]
[ 7664-41-7 ]
[ 7732-18-5 ]
[ 3458-72-8 ]
[ 77-92-9 ]
copper dichloride [ No CAS ]
2C₁₈H₁₈O₂₁Ti^(2-)*2H⁽¹⁺⁾*2H₃N*6H₂O*CuH₁₂O₆⁽²⁺⁾ [ No CAS ]

Reference： [1]Inorganic Chemistry,2018,vol. 57,p. 12245 - 12254

6
tetrabutoxytitanium [ No CAS ]
[ 7664-41-7 ]
[ 7732-18-5 ]
[ 3458-72-8 ]
[ 12125-02-9 ]
[ 77-92-9 ]
C₁₈H₁₈O₂₁Ti^(2-)*2H⁽¹⁺⁾*2H₃N*3H₂O [ No CAS ]

Reference： [1]Inorganic Chemistry,2018,vol. 57,p. 12245 - 12254

7
tetrabutoxytitanium [ No CAS ]
[ 7664-41-7 ]
[ 7732-18-5 ]
[ 3458-72-8 ]
[ 77-92-9 ]
manganese(ll) chloride [ No CAS ]
2C₁₈H₁₈O₂₁Ti^(2-)*2H⁽¹⁺⁾*2H₃N*6H₂O*H₁₂MnO₆⁽²⁺⁾ [ No CAS ]

Reference： [1]Inorganic Chemistry,2018,vol. 57,p. 12245 - 12254

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Technical Information

• Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Heat of Combustion • Hydride Reductions • Jones Oxidation • Leuckart-Wallach Reaction • Mannich Reaction • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Petasis Reaction • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Amines • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Vilsmeier Reagent • Swern Oxidation • Ugi Reaction

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[ 3458-72-8 ]

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[ CAS No. 3458-72-8 ] {[proInfo.proName]}

Quality Control of [ 3458-72-8 ]

Related Doc. of [ 3458-72-8 ]

Product Details of [ 3458-72-8 ]

Calculated chemistry of [ 3458-72-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 3458-72-8 ]

Application In Synthesis of [ 3458-72-8 ]

[ 3458-72-8 ] Synthesis Path-Downstream 1~7

Technical Information

Related Functional Groups of [ 3458-72-8 ]

Aliphatic Chain Hydrocarbons

Alcohols

Amines

Carboxylic Acid Salts

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 3458-72-8 ]