Methyl 5-allyl-3-methoxysalicylate - CAS 85614-43-3

Name: Methyl 5-allyl-3-methoxysalicylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037662
Product Name:	Methyl 5-allyl-3-methoxysalicylate
CAS:	85614-43-3
Synonyms:	methyl 2-hydroxy-3-methoxy-5-prop-2-enylbenzoate

Technical Data

IUPAC Name:	methyl 2-hydroxy-3-methoxy-5-prop-2-enylbenzoate
Description:	Methyl 5-allyl-3-methoxysalicylate (CAS# 85614-43-3) is a reactant in the synthesis of Fallypride (F101115), enterobactin scaffolds and allylic amines.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	COC1=C(C(=CC(=C1)CC=C)C(=O)OC)O
InChI:	InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3
InChI Key:	LYSUGZLJKRSLHM-UHFFFAOYSA-N
Boiling Point:	324.1 °C at 760 mmHg
Melting Point:	54-58 °C
Purity:	95 %
Density:	1.144 g/cm³
Appearance:	White to yellow solid
LogP:	1.91590

GHS Hazard Statement:	H302 (97.44%): 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

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PMID	Publication Date	Title	Journal
20167502	20100601	An improved synthesis of dopamine D2/D3 receptor radioligands [11C]fallypride and [18F]fallypride	Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine
14697774	20040102	11C-Fallypride: radiosynthesis and preliminary evaluation of a novel dopamine D2/D3 receptor PET radiotracer in non-human primate brain	Bioorganic & medicinal chemistry

Complexity:	251
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	5
Topological Polar Surface Area:	55.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3