[ CAS No. 6046-93-1 ] {[proInfo.proName]}

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Quality Control of [ 6046-93-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6046-93-1 ]

SDS Specification

Alternatived Products of [ 6046-93-1 ]

Product Details of [ 6046-93-1 ]

CAS No. :	6046-93-1	MDL No. :	MFCD00149570
Formula :	C₄H₈CuO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWFNSTOSIVLCJA-UHFFFAOYSA-L
M.W :	199.65	Pubchem ID :	165397
Synonyms :

Calculated chemistry of [ 6046-93-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.16
TPSA :	89.49 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) :	-8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-29.13
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	-2.55
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-6.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	60.7 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	62.1 mg/ml ; 0.311 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.53
Solubility :	683.0 mg/ml ; 3.42 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 6046-93-1 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6046-93-1 ]

* 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 [ 6046-93-1 ]
Downstream synthetic route of [ 6046-93-1 ]

[ 6046-93-1 ] Synthesis Path-Upstream 1~3

1
[ 6046-93-1 ]
[ 57-11-4 ]
[ 660-60-6 ]

Reference： [1] Journal of Raman Spectroscopy, 2014, vol. 45, # 11-12, p. 1197 - 1206

2
[ 148-24-3 ]
[ 6046-93-1 ]
[ 10380-28-6 ]

Reference： [1] Journal of Solid State Chemistry, 1993, vol. 106, p. 451 - 460
[2] Canadian Journal of Chemistry, 1983, vol. 61, p. 2154 - 2158
[3] Research on Chemical Intermediates, 2015, vol. 41, # 8, p. 5703 - 5712

3
[ 1148-79-4 ]
[ 148-24-3 ]
[ 6046-93-1 ]
[ 10380-28-6 ]
[ 443913-66-4 ]

Reference： [1] Dalton Transactions, 2017, vol. 46, # 44, p. 15330 - 15339

[ 6046-93-1 ] Synthesis Path-Downstream 1~21

1
[ 25149-61-5 ]
[ 124-41-4 ]
[ 4506-66-5 ]
[ 6046-93-1 ]
sodium 1,2,4,5-tetra(5-sulfosalicylidene)aminobenzenedicopper(II) tetrahydrate [ No CAS ]

Reference： [1]Inorganica Chimica Acta,1979,vol. 32,p. 93 - 98

2
[ 2645-22-9 ]
[ 6046-93-1 ]
tris(pyridine-4-thiolato)tricopper(I) [ No CAS ]

Reference： [1]Inorganic Chemistry,2006,vol. 45,p. 5736 - 5738

3
[ 2645-22-9 ]
[ 6046-93-1 ]
Cu2(μ-OAc)4(4,4'-dipyridyldisulfide) [ No CAS ]

Reference： [1]Polyhedron,2007,vol. 26,p. 2817 - 2828

4
[ 6046-93-1 ]
[ 4016-63-1 ]
Cu(C₅H₂BrN₅O(CHCHOHCHOHCHCH₂OHO))2*3H₂O [ No CAS ]

Reference： [1]Journal of Inorganic and Nuclear Chemistry,1980,vol. 42,p. 133 - 135

5
[ 155781-90-1 ]
[ 23351-91-9 ]
[ 7732-18-5 ]
[ 6046-93-1 ]
[ 68-12-2 ]
[Cu₂₄(5-bromo-1,3-benzenedicarboxylate)24(DMF)40(glycine tert-butyl ester)8(H₂O)28] [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2008,vol. 130,p. 11650 - 11661

6
[ 4916-57-8 ]
[ 499-49-0 ]
[ 6046-93-1 ]
Cu₂(5-methylisophthalic acid^(2-))2(1,2-bis(4-pyridyl)-ethane) [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2011,vol. 41,p. 241 - 244

7
[ 499-49-0 ]
[ 6046-93-1 ]
[ 1135-32-6 ]
Cu₂(5-methylisophthalic acid^(2-))2(1,2-di(4-pyridyl)-ethylene) [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2011,vol. 41,p. 241 - 244

8
[ 636-73-7 ]
[ 2645-22-9 ]
[ 6046-93-1 ]
Cu(4,4'-dipyridyldisulfide)2(H₂O)2(pyridine-3-sulfonate)2 [ No CAS ]

Reference： [1]Polyhedron,2012,vol. 31,p. 118 - 127

9
[ 23351-91-9 ]
[ 6046-93-1 ]
[ 69506-87-2 ]
[ 1351782-59-6 ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2011,vol. 41,p. 1358 - 1363

10
[ 39207-65-3 ]
[ 6046-93-1 ]
C₂₀H₃₀CuO₄ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 7646 - 7651

11
[ 64-17-5 ]
[ 6046-93-1 ]
[ 56-95-1 ]
C₂₂H₃₀Cl₂CuN₁₀⁽²⁺⁾*2C₂H₃O₂^(1-)*C₂H₆O [ No CAS ]

Reference： [1]Journal of Thermal Analysis and Calorimetry,2013,vol. 111,p. 1189 - 1195

12
[ 64-17-5 ]
[ 6046-93-1 ]
[ 56-95-1 ]
C₂₆H₃₆Cl₂Cu₂N₁₀O₄⁽²⁺⁾*2C₂H₃O₂^(1-)*2C₂H₆O [ No CAS ]

Reference： [1]Journal of Thermal Analysis and Calorimetry,2013,vol. 111,p. 1189 - 1195

13
[ 6940-80-3 ]
[ 6046-93-1 ]
C₂₄H₃₈Cu₂N₂O₈ [ No CAS ]

Reference： [1]MedChemComm,2013,vol. 4,p. 394 - 405

14
[ 6046-93-1 ]
[ 3846-71-7 ]
[ 1472068-54-4 ]

Reference： [1]Journal of Polymer Science, Part A: Polymer Chemistry,2013,vol. 51,p. 3840 - 3849

15
[ 584-13-4 ]
[ 7732-18-5 ]
[ 6046-93-1 ]
[ 68-04-2 ]
[Cu₄(4-amino-1,2,4-triazole)2(H₂O)3(citrate)2]*3H₂O}n [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	at 100℃; for 96h;High pressure; Autoclave;	Atr (16.8 mg, 0.2 mmol), Cu(OAc)2H2O (40.0 mg, 0.2 mmol), and <strong>[68-04-2]sodium citrate</strong> (29.4 mg, 0.1 mmol) were dissolved in doubly deionized water (8.0 mL). The resulting mixture was then transferred into a Parr Teflon-lined stainless steel vessel (23.0 mL) and heated at 100 C for 96 h under autogenous pressure. After the mixture was cooled to room temperature at a rate of 3.3 C h1, blue block-shaped crystals suitable for X-ray analysis were generated directly, washed with water, and dried in air. Yield: 50% based on CuII salt. Anal. Calc. for C16H28Cu4N8O20: C, 21.20; H, 3.11; N,12.36. Found: C, 20.20; H, 3.10; N, 12.37%. FT-IR (KBr, cm-1):3339 (br), 1606 (s), 1561 (s), 1423 (s), 1394 (s), 1319 (s), 1262(w), 1217 (m), 1081 (m), 1064 (m), 1022 (w), 914 (m), 859 (w), 706 (m), 625 (m), 551 (w), 472 (w), 413 (w).

Reference： [1]Inorganica Chimica Acta,2014,vol. 415,p. 81 - 87

16
[ 7732-18-5 ]
[ 6046-93-1 ]
[ 59804-37-4 ]
[ 68-12-2 ]
C₂₆H₂₄CuN₆O₁₀S₄*4H₂O*2C₃H₇NO [ No CAS ]

Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,2014,vol. 640,p. 952 - 961

17
[ 7732-18-5 ]
[ 532-02-5 ]
[ 6046-93-1 ]
3Cu⁽²⁺⁾*2HO^(1-)*2C₂H₃O₂^(1-)*5H₂O*2C₁₀H₇O₃S^(1-) [ No CAS ]

Reference： [1]CrystEngComm,2016,vol. 18,p. 8614 - 8621

18
[ 4877-80-9 ]
[ 6046-93-1 ]
Cu<SUB>3</SUB>(2,3,6,7,10,11-hexahydroxytriphenylene)<SUB>2</SUB> [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 16510 - 16514
Angew. Chem.,2017,vol. 129,p. 16737 - 16741,5

19
[ 67-56-1 ]
[ 2645-22-9 ]
[ 7732-18-5 ]
[ 6046-93-1 ]
pyridine-2,5-dicarboxylic acid disodium salt [ No CAS ]
[Cu₂(2,5-pyridinedicarboxylate)₂(aldrithiol-4)(H₂O)₂]*3H₂O*MeOH}_n [ No CAS ]

Reference： [1]Crystal Growth and Design,2018,vol. 18,p. 189 - 199

20
[ 6046-93-1 ]
[ 613-73-0 ]
[Cu₂(OAc)₄(3-amino-1H-indene-2-carbonitrile)₂] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	In methanol; at 80 - 90℃; for 48h;	2-(2-Pyridyl) benzimidazole (0.5011 g,3.201 mmol) was weighed into a 100-mL round-bottom flask. Then, the 100-mL round-bottom flask was chargedwith anhydrous methanol, and the mixture was stirred todissolve to reagent. Then, 0.319.4 g (1.600 mmol) copperacetate monohydrate was added to the solution. Themixture was heated at reflux for 48 h. After completion ofthe reaction, the reaction was filtered while hot, and thefiltrate was naturally evaporated. A few days later, darkcrystals were precipitated. Yield: 45%, M.p: 140-142 C.IR (KBr, pellet): 3963, 3717, 3432, 3178, 2615, 2310,2182, 1973, 1644, 1268, 1166, 1086, 757, 536, 520,509.Elemental analysis: calc. for C28H28Cu2N4O8:C, 49.78;H, 4.18; N, 8.29; Found: C, 49.43; H, 4.58; N, 7.92%;MS(ESI-TOF) (m/z):calculated for C28H28Cu2N4O8[M + H]+ 676.6524; found 676.9492, [M + H]- 674.6365;found 674.6667.

Reference： [1]Journal of the Iranian Chemical Society,2018,vol. 15,p. 415 - 420

21
[ 66-71-7 ]
[ 6046-93-1 ]
[ 130-85-8 ]
C₂₄H₂₀CuN₄O₂⁽²⁺⁾*C₂₃H₁₄O₆^(2-)*2.5H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	In methanol; N,N-dimethyl-formamide; for 48h;Reflux;	<strong>[130-85-8]Pamoic acid</strong> (0.194 g, 0.5 mmol) was dissolved by heating in DMF (5 mL). To this solution, Cu(OAc)2H2O (0.1 g, 0.5 mmol) in MeOH (10 mL) was added, followed by the addition of phenanthroline (0.16 g,1 mmol). The reaction mixture was refluxed for twodays to give a clear green solution. The reaction mixture was then cooled to room temperature. After two weeks, the green crystals formed in the mother liquor were filtered and analysed.[Cu(Phen)2(H2O)2]Pam2.5H2O: Color: green, Yield: 0.27 g(60percent). Elemental analysis data: Anal. (percent) Calculated for C47H34Cu-N4O83H2O(MW: 900.39 g/mol): C, 62.70; H, 4.48; N, 6.22. Found(percent): C, 62.10; H, 4.05; N, 5.96. IR (KBr, nu , cm1): 3200e3000, 1641,1553, 1514, 1505, 1451, 1353, 1232, 1141, 1104, 1091, 1013, 953, 868,836, 812, 722, 642, 599, 517, 490.3.

Reference： [1]Journal of Molecular Structure,2018,vol. 1167,p. 88 - 94

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[ 6046-93-1 ]

A680709[ 142-71-2 ]

Copper(II) acetate

Reason: Hydrate

Ghs Precautionary Statements

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P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P305	IF IN EYES:
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P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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[ CAS No. 6046-93-1 ] {[proInfo.proName]}

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