[ CAS No. 1748-89-6 ] {[proInfo.proName]}

Name: 1748-89-6|[2,2'-Bipyridine]-4-carboxylic acid|95%
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SKU: A583594
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3d Animation Molecule Structure of 1748-89-6

Structure of 1748-89-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1748-89-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1748-89-6 ]

SDS Specification

Alternatived Products of [ 1748-89-6 ]

Product Details of [ 1748-89-6 ]

CAS No. :	1748-89-6	MDL No. :	MFCD09414714
Formula :	C₁₁H₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRYSEKUUHUUJPX-UHFFFAOYSA-N
M.W :	200.19	Pubchem ID :	9942424
Synonyms :

Calculated chemistry of [ 1748-89-6 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.43
TPSA :	63.08 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.33 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.39 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0567 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Safety of [ 1748-89-6 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P305+P351+P338-P312	UN#:	2811
Hazard Statements:	H301+H311-H319-H332-H412	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1748-89-6 ]

* 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 [ 1748-89-6 ]

[ 1748-89-6 ] Synthesis Path-Downstream 1~13

1
[ 98820-73-6 ]
[ 1748-89-6 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 1015 - 1021

2
[ 1748-89-6 ]
[ 143165-10-0 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 1015 - 1021
[2]Supramolecular Chemistry,2012,vol. 24,p. 424 - 435

3
[ 58481-11-1 ]
[ 1748-89-6 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 1015 - 1021

4
[ 13737-05-8 ]
[ 1748-89-6 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 1015 - 1021

5
[ 1748-89-6 ]
di[2-(2,2'-bipyridine-4-carboxamido)ethyl] disulfide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 1015 - 1021

6
ammonium hexafluorophosphate [ No CAS ]
cis-bis-(2,2′-bipyridine) dichlororuthenium(II) dihydrate [ No CAS ]
[ 1748-89-6 ]
[Ru(2,2'-bipyridine)2(2,2'-bipyridine-4-carboxylic acid)]hexafluorophosphate [ No CAS ]

Reference： [1]Inorganic Chemistry,2005,vol. 44,p. 8317 - 8325

7
[ 15696-40-9 ]
[ 10034-85-2 ]
[ 1748-89-6 ]
trans-[OsI₂(CO)2(2,2'-bipyridine-4-carboxylic acid)] [ No CAS ]

Reference： [1]Organometallics,2010,vol. 29,p. 1070 - 1078

8
[ 2038-57-5 ]
[ 1748-89-6 ]
[ 1309865-24-4 ]

Reference： [1]ChemMedChem,2011,vol. 6,p. 759 - 764

9
[ 131956-11-1 ]
[ 1748-89-6 ]
[Zn(TPP-NHCO-bpy)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73.6%	With dmap; 2-chloro-1-methyl-pyridinium iodide; In N,N-dimethyl-formamide; at 100.0℃; for 3.0h;	A mixture of zinc(II) complex of 5-(4-aminophenyl)-10,15,20-triphenylporphyrin (0.10g, 0.14mmol), 2,2?-bipyridine-4-carboxylic acid (Hetcat, Switzerland) (0.037g, 0.18mmol), 2-chloro-1-methylpyridinium iodide (0.14g, 0.53mmol) and 4-dimethylaminopyridine (0.17g, 1.4mmol) in DMF (10cm3) was heated at 100C for 3h. The solvent was evaporated, and the residue was dissolved in dichloromethane (10cm3) and washed three times with water (10cm3). The material obtained was purified by column chromatography (silica gel) using dichloromethane containing 5% methanol as an eluent. The compound obtained was recrystallized from the mixture of chloroform and n-hexane. The yield was 73.6%. The purity of the product was checked with 1H NMR and elemental analysis. Anal. calcd for C55H35N7OZn. 0.3H2O: C, 74.92; H, 4.18; N, 11.12. Found: C, 74.91; H, 4.32; N, 10.84.

Reference： [1]Inorganic Chemistry Communications,2013,vol. 38,p. 108 - 111

10
[ 345911-20-8 ]
[ 1748-89-6 ]
[Ru(2,2'-bipyridine)2(2,2'-bipyridine-4-carboxylic acid)]hexafluorophosphate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 32 mL of methanol and 8 mL of a saturated aqueous solution of NaHCO3, 0.165 g (0.82 mmol) of 2,2?-bipyridine-4-carboxylic acid is added and heated to 50 C. until the solution is clear. Then 0.4 g (0.82 mmol) of cis-dichlorobis(2,2?-bipyridine)ruthenium(II) (Ru(bipy)2Cl2.2H2O) are added and the mixture is refluxed for 24 h. After cooling in an ice bath for 1 h conc. H2SO4 is added dropwise to adjust the solution to pH 3. The formed precipitate was filtered washed with MeOH, the filtrate was treated with 5 g NaPF6 in 25 ml H2O, then cooled in an ice bath, and the precipitate was collected by filtration

Reference： [1]Patent: US2016/376298,2016,A1 .Location in patent: Paragraph 0264

11
[ 919-30-2 ]
[ 1748-89-6 ]
C₂₀H₂₉N₃O₄Si [ No CAS ]

Reference： [1]Advanced Functional Materials,2018,vol. 28

12
[ 1748-89-6 ]
[ 60654-00-4 ]
[ 2487643-11-6 ]

Yield	Reaction Conditions	Operation in experiment
	With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 20h;	1.3 The third step: add 80.1mg 2Py-OH (0.4mmol) into a 25mL round bottom flask,NH2-Val-C12 113.8mg (0.4mmol),BOP 194.7mg (0.44mmol),1 stirring bar,Then add 3.2mL of the solvent CH2Cl2,DMF0.8mL.Then add DIEA 0.156mL (0.44mmol),Stir at room temperature for 20 hours.After the reaction is over, spin dry all the solvents with a rotary evaporator,Then dissolve the reactants in 12mL CH2Cl2,Wash twice with 16 mL of water, then spin dry CH2Cl2 to obtain a crude product. Add 4 mL of ice acetonitrile to the crude product.Shake to disperse in solid acetonitrile, filter to obtain pure solid.

Reference： [1]Current Patent Assignee: HUNAN UNIV OF SCI ENG - CN111518025, 2020, A Location in patent: Paragraph 0018; 0029-0033

13
[ 56100-19-7 ]
[ 1748-89-6 ]

Yield	Reaction Conditions	Operation in experiment
78.15%	With cobalt(II) diacetate; glacial acetic acid; butanone at 20℃; Large scale;	1-6 Example 6 At room temperature, 4-methyl-2,2'-bipyridine (2kg, 1.0eq), cobalt acetate (416.0g, 0.2eq), 2-butanone (200mL), and acetic acid (8L) were added in sequence to high and low temperature In the jacketed reactor, oxygen was introduced, and the temperature was raised to reflux overnight. After the reaction was completed, it was cooled to room temperature and concentrated. The residue was diluted with 4 L of water, adjusted to pH=910 with 40% sodium hydroxide solution, and filtered. Remove insolubles, first wash the filtrate with 4L of dichloromethane, then separate the water phase, adjust the pH of the water phase to 5-6 with 4mol/L hydrochloric acid solution, filter, and recrystallize the filter cake with methanol to obtain 1.84 kg of 4-formic acid -2,2'-bipyridine (white solid), molar yield 78.15%, HPLC purity 99.5%.

Reference： [1]Current Patent Assignee: HENAN ALPHA MEDICAL TECH - CN114591231, 2022, A Location in patent: Paragraph 0028-0048

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Related Functional Groups of
[ 1748-89-6 ]

Carboxylic Acids

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Related Parent Nucleus of
[ 1748-89-6 ]

Pyridines

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P234	Keep only in original container.
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Code	Phrase
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
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. 1748-89-6 ] {[proInfo.proName]}

Quality Control of [ 1748-89-6 ]

Related Doc. of [ 1748-89-6 ]

Product Details of [ 1748-89-6 ]

Calculated chemistry of [ 1748-89-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1748-89-6 ]

Application In Synthesis of [ 1748-89-6 ]

[ 1748-89-6 ] Synthesis Path-Downstream 1~13

Related Functional Groups of [ 1748-89-6 ]

Carboxylic Acids

Related Parent Nucleus of [ 1748-89-6 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1748-89-6 ]

Related Parent Nucleus of
[ 1748-89-6 ]