Methyl 2-(5-Bromo-3-pyridyl)acetate - CAS 118650-08-1

Catalog:	BB004196
Product Name:	Methyl 2-(5-Bromo-3-pyridyl)acetate
CAS:	118650-08-1
Synonyms:	2-(5-bromo-3-pyridinyl)acetic acid methyl ester; methyl 2-(5-bromopyridin-3-yl)acetate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-(5-bromopyridin-3-yl)acetate
Description:	Methyl 2-(5-Bromo-3-pyridyl)acetate (CAS# 118650-08-1 ) is a useful research chemical.
Molecular Weight:	230.06
Molecular Formula:	C8H8BrNO2
Canonical SMILES:	COC(=O)CC1=CC(=CN=C1)Br
InChI:	InChI=1S/C8H8BrNO2/c1-12-8(11)3-6-2-7(9)5-10-4-6/h2,4-5H,3H2,1H3
InChI Key:	GHJJIFVFBRAMEB-UHFFFAOYSA-N
Storage:	Inert atmosphere, Room Temperature
LogP:	1.55960

Publication Number	Title	Priority Date
US-2020108083-A1	Boron Containing PDE4 Inhibitors	20181005
WO-2020070651-A1	Boron containing pde4 inhibitors	20181005
US-10946031-B2	PDE4 inhibitor (R)-4-(5-(4-methoxy-3-propoxyphenyl)pyridin-3-yl)-1,2-oxaborolan-2-ol	20181005
US-2021069219-A1	Boron Containing PDE4 Inhibitors	20181005
EP-3861001-A1	Boron containing pde4 inhibitors	20181005

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Related Functional Groups

Carbonyl Compounds

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[1427004-19-0]
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[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.97384
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.97384
Rotatable Bond Count:	3
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3