[ CAS No. 618-88-2 ] {[proInfo.proName]}

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2D 3D

Structure of 618-88-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 618-88-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 618-88-2 ]

SDS Specification

Alternatived Products of [ 618-88-2 ]

Product Details of [ 618-88-2 ]

CAS No. :	618-88-2	MDL No. :	MFCD00007254
Formula :	C₈H₅NO₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBDAHKQJXVLAID-UHFFFAOYSA-N
M.W :	211.13	Pubchem ID :	12069
Synonyms :

Calculated chemistry of [ 618-88-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.18
TPSA :	120.42 Å²

Pharmacokinetics

GI absorption :	High
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.31
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-1.47
Consensus Log Po/w :	0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.95 mg/ml ; 0.00924 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0886 mg/ml ; 0.00042 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	61.9 mg/ml ; 0.293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Safety of [ 618-88-2 ]

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 [ 618-88-2 ]

* 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 [ 618-88-2 ]
Downstream synthetic route of [ 618-88-2 ]

[ 618-88-2 ] Synthesis Path-Upstream 1~1

1
[ 618-88-2 ]
[ 79370-78-8 ]

Reference： [1] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1505 - 1509
[2] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1505 - 1509
[3] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1505 - 1509

[ 618-88-2 ] Synthesis Path-Downstream 1~11

1
[ 618-88-2 ]
[ 71176-54-0 ]

Reference： [1]Synthesis,1992,p. 1235 - 1236

2
[ 82410-79-5 ]
zinc(II) nitrate hexahydrate [ No CAS ]
[ 618-88-2 ]
[ 7732-18-5 ]
[ 1428229-57-5 ]

Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,2013,vol. 639,p. 187 - 192

3
[ 2645-22-9 ]
copper(II) acetate tetrahydrate [ No CAS ]
[ 618-88-2 ]
[Co(H₂O)(dpds)(nip)]_n [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2013,vol. 43,p. 892 - 896

4
[ 143131-66-2 ]
[ 618-88-2 ]
Ni⁽²⁺⁾*2C₂H₃O₂^(1-)*24H₂O [ No CAS ]
[ 7732-18-5 ]
[ 1612228-76-8 ]

Yield	Reaction Conditions	Operation in experiment
45%	at 160℃; for 72h;Sealed tube; Autoclave;	[Ni(btx)(nip)(H2O)]n (1): A mixture of Ni(CH3COO)24H2O (0.1 mmol, 24.9 mg), btx(0.1 mmol, 24.0 mg), H2nip (0.1 mmol, 105.5 mg) was added in20 mL H2O. It was then sealed in a 25 mL Teflon-lined stainlesssteel autoclave and heated at 160 C for 3 days; then, the reactionsystem was cooled to room temperature at 5 C/h. Green blockshapedcrystals were collected by filtration and washed with distilledwater in 45% yield (based on Ni(CH3COO)24H2O).

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2014,vol. 129,p. 125 - 130

5
[ 618-88-2 ]
[ 60166-93-0 ]

Reference： [1]Patent: WO2015/67601,2015,A1
[2]Patent: WO2015/67601,2015,A1
[3]Patent: WO2015/67601,2015,A1
[4]Patent: WO2015/67601,2015,A1
[5]Patent: WO2015/67601,2015,A1
[6]Patent: WO2015/67601,2015,A1

6
zinc(II) sulfate hexahydrate [ No CAS ]
[ 865169-07-9 ]
[ 618-88-2 ]
[Zn(2-(4-carboxyphenyl)imidazo[4,5-f]-1,10-phenanthroline)(5-nitroisophthalate)]_n [ No CAS ]

Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,2015,vol. 641,p. 2657 - 2663

7
cadmium sulfate octahydrate [ No CAS ]
[ 865169-07-9 ]
[ 618-88-2 ]
[Cd(2-(4-carboxyphenyl)imidazo[4,5-f]-1,10-phenanthroline)(5-nitroisophthalate)]_n [ No CAS ]

Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,2015,vol. 641,p. 2657 - 2663

8
cadmium(II) nitrate hexahydrate [ No CAS ]
[ 618-88-2 ]
[ 7732-18-5 ]
[ 6219-55-2 ]
[Cd(5-nitro-1,3-benzenedicarboxylate)(1-(4-nitrophenyl)-1,2,4-triazole)(H₂O)2]n [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
31.9%	With potassium hydroxide; at 150℃; for 72h;High pressure;	A mixture of NO2-H2BDC (21.1 mg, 0.1 mmol), NPT (19.1 mg,0.1 mmol), Cd(NO3)26H2O (34.5 mg, 0.1 mmol), KOH (11.2 mg, 0.2 mmol), and H2O (8 ml) was placed in a Teflon-lined stainless steel vessel, heated to 150 C for 3 days, and then cooled to room temperature over 24 h. The block colorless crystals of 1 were obtained (Yield: 31.9% based on Cd). Elemental analysis (%) calcd. for C16H13CdN5O10: C 35.09, H 2.39,N 12.79. Found: C, 35.17, H 2.40, N 12.82. IR (cm-1): 3462 m, 3086 w, 1604 s, 1539 s, 1452 s, 1345 s, 1280 s, 1152 s,1064 s, 970 m, 863 m, 784 s, 740 s, 669 s.

Reference： [1]Journal of Structural Chemistry,2018,vol. 59,p. 1446 - 1449
Zh. Strukt. Kim.,2018,vol. 59,p. 1499 - 1502,4

9
zinc(II) nitrate hexahydrate [ No CAS ]
[ 618-88-2 ]
[ 6219-55-2 ]
C₈H₃NO₆^(2-)*Zn⁽²⁺⁾*2C₈H₆N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41.3%	With potassium hydroxide; In water; at 150℃; for 72h;Autoclave; High pressure;	A mixture of Zn(NO3)26H2O (29.7 mg, 0.1 mmol), NPT (19.1 mg,0.1 mmol), NO2-H2BDC (21.1 mg, 0.1 mmol), KOH (11.2 mg, 0.2 mmol), and H2O (8 ml) were mixed in a 15 ml Teflonlinedstainless steel vessel heated at 150 C for 3 days and then cooled to room temperature over 24 h, to give colorless,block-shaped crystals. Yield: 41.3% (based on Zn). Elemental analysis (%) calcd. for C24H15ZnN9O10: C 44.02, H 2.31, N19.25. Found: C 44.15, H 2.32, N 19.31. IR, cm-1: 3439 m, 3129 w, 2469 w 1897 s, 1702 s, 1596 s, 1515 s, 1445 s, 1356 s,1303 s, 1213 s, 973 m, 846 m, 733 s, 686 s.

Reference： [1]Journal of Structural Chemistry,2019,vol. 60,p. 294 - 298
Zh. Strukt. Kim.,2019,vol. 60,p. 306 - 310,5

10
[ 143131-66-2 ]
[ 618-88-2 ]
cadmium(II) nitrate [ No CAS ]
C₈H₃NO₆^(2-)*C₁₂H₁₂N₆*Co⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	With sodium hydroxide; In water; at 160℃; for 72h;	5-Nitroisophthalic acid (21.1mg, 0.1mmol),Sodium hydroxide (8.0mg, 0.2mmol), BTB (24.1mg, 0.1mmol) and cadmium nitrate (29.3mg, 0.1mmol) were dissolved in water (10mL) and sealed in a 16mL reaction kettle.Heating at a rate of 10 C per hour to 160 C and maintaining this temperature for 3 days,Then naturally cooled down to room temperature, colorless massive crystals can be obtained, the crystals are separated out,After washing and drying in this order, the target product was obtained with a yield of about 49%.

Reference： [1]Patent: CN110878102,2020,A .Location in patent: Paragraph 0040; 0041; 0061; 0062

11
cadmium(II) perchlorate [ No CAS ]
[ 143131-66-2 ]
[ 618-88-2 ]
C₈H₃NO₆^(2-)*C₁₂H₁₂N₆*Co⁽²⁺⁾ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With potassium hydroxide; In water; at 170℃; for 72h;	Dissolve 5-nitroisophthalic acid (21.1mg, 0.1mmol), potassium hydroxide (11.2mg, 0.2mmol), BTB (24.1mg, 0.1mmol) and cadmium perchlorate (41.9mg, 0.1mmol) in In water (10mL), sealed in a 16mL reactor, heated to 170 C at a rate of 10 C per hour, maintained at this temperature for 3 days, and then naturally cooled to room temperature to obtain colorless bulk crystals, which were separated It was washed out and dried in order to obtain the target product with a yield of about 55%.

Reference： [1]Patent: CN110878102,2020,A .Location in patent: Paragraph 0057-0060

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Technical Information

• Alkyl Halide Occurrence • Arndt-Eistert Homologation • Hunsdiecker-Borodin Reaction • Passerini Reaction • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Ugi Reaction

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[ 618-88-2 ]

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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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Code	Phrase
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P321
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P342	If experiencing respiratory symptoms:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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. 618-88-2 ] {[proInfo.proName]}

Quality Control of [ 618-88-2 ]

Related Doc. of [ 618-88-2 ]

Product Details of [ 618-88-2 ]

Calculated chemistry of [ 618-88-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 618-88-2 ]

Application In Synthesis of [ 618-88-2 ]

[ 618-88-2 ] Synthesis Path-Upstream 1~1

[ 618-88-2 ] Synthesis Path-Downstream 1~11

Technical Information

Related Functional Groups of [ 618-88-2 ]

Aryls

Carboxylic Acids

Nitroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 618-88-2 ]