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61494-55-1

61494-55-1 Structure

61494-55-1 Structure
IdentificationBack Directory
[Name]

2-Chloro-3-pyridineacetic acid
[CAS]

61494-55-1
[Synonyms]

2-Chloro-3-pyridineacetic acid
2-(2-chloropyridin-3-yl)acetic
2-Chloropyridine-3-acetic acid
(2-Chloro-3-pyridyl)acetic Acid
3-Pyridineacetic acid, 2-chloro-
2-(2-Chloropyridin-3-yl)aceticaci
2-(2-chloro-3-pyridyl)acetic acid
3-(Carboxymethyl)-2-chloropyridine
2-CHLORO-PYRIDINE-3-YL-ACETIC ACID
2-(2-chloropyridin-3-yl)acetic acid
(2-CHLORO-PYRIDIN-3-YL)-ACETIC ACID
(2-Chloropyridin-3-yl)acetic acid 95+%
2-Chloro-3-pyridineacetic acid ISO 9001:2015 REACH
[Molecular Formula]

C7H6ClNO2
[MDL Number]

MFCD09757512
[MOL File]

61494-55-1.mol
[Molecular Weight]

171.58
Questions And AnswerBack Directory
[Physical Form]

Solid
Chemical PropertiesBack Directory
[Melting point ]

203-204 °C(Solv: benzene (71-43-2))
[Boiling point ]

336.6±27.0 °C(Predicted)
[density ]

1.405±0.06 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[pka]

3.79±0.10(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C7H6ClNO2/c8-7-5(4-6(10)11)2-1-3-9-7/h1-3H,4H2,(H,10,11)
[InChIKey]

NOASBJYTBZMVKT-UHFFFAOYSA-N
[SMILES]

C1(Cl)=NC=CC=C1CC(O)=O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302
[Precautionary statements ]

P280-P305+P351+P338
[HS Code ]

2933399990
Hazard InformationBack Directory
[Uses]

2-(2-Chloropyridin-3-yl)acetic Acid can be prepared to use as RORγ agonists for the treatment of cancer.
[Synthesis]

(2-Chloropyridin-3-yl)acetonitrile

101012-32-2

2-Chloro-3-pyridineacetic acid

61494-55-1

General procedure for the synthesis of 2-chloropyridine-3-acetic acid from (2-chloropyridin-3-yl)acetonitrile: 15% w/w NaOH solution (15 mL) was added to (2-chloropyridin-3-yl)acetonitrile (0.932 g, 6.1 mmol). The reaction mixture was heated to reflux for 35 min and subsequently cooled to room temperature. The mixture was further cooled to 0 °C and acidified to pH 1 with concentrated hydrochloric acid (about 5 mL of hydrochloric acid was required). The resulting suspension was allowed to stand in an ice bath for 1 hour. The precipitate was collected by filtration and washed with cold isopropanol (3 x 15 mL) to afford 2-chloropyridine-3-acetic acid (1.05 g, 100% yield) as an off-white solid.1H NMR (400 MHz, d6-DMSO) δ 12.63 (s, 1H), 8.32 (dd, J = 4.8, 1.9 Hz, 1H), 7.86 (dd, J = 7.5, 1.9 Hz, 1H). 1.9 Hz, 1H), 7.41 (dd, J = 7.5, 4.8 Hz, 1H), 3.75 (s, 2H).LCMS Method C: Retention time 4.06 min; m/z 172 [M+H]+.

[References]

[1] Patent: WO2012/110773, 2012, A1. Location in patent: Page/Page column 138; 139
[2] Patent: WO2014/27199, 2014, A1. Location in patent: Page/Page column 141
[3] Patent: WO2009/13462, 2009, A1. Location in patent: Page/Page column 26
[4] Patent: WO2009/93008, 2009, A1. Location in patent: Page/Page column 25-26
[5] Patent: WO2009/153554, 2009, A1. Location in patent: Page/Page column 36
Spectrum DetailBack Directory
[Spectrum Detail]

2-Chloro-3-pyridineacetic acid(61494-55-1)1HNMR
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