Methyl 5-Isoquinolinecarboxylate - CAS 16675-59-5

Catalog:	BB012311
Product Name:	Methyl 5-Isoquinolinecarboxylate
CAS:	16675-59-5
Synonyms:	5-isoquinolinecarboxylic acid methyl ester; methyl isoquinoline-5-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl isoquinoline-5-carboxylate
Description:	Methyl 5-Isoquinolinecarboxylate (CAS# 16675-59-5) is a useful research chemical.
Molecular Weight:	187.19
Molecular Formula:	C11H9NO2
Canonical SMILES:	COC(=O)C1=CC=CC2=C1C=CN=C2
InChI:	InChI=1S/C11H9NO2/c1-14-11(13)10-4-2-3-8-7-12-6-5-9(8)10/h2-7H,1H3
InChI Key:	AYIKNXKAUAUIBW-UHFFFAOYSA-N
Boiling Point:	329.7 °C at 760 mmHg
Density:	1.21 g/cm³
LogP:	2.02140

Publication Number	Title	Priority Date
WO-2020132045-A1	Inhibitors of sarm1 in combination with neuroprotective agents	20181219
US-2021261540-A1	Inhibitors of sarm1	20180607
US-2019284173-A1	Triazole phenyl compounds as agonists of the apj receptor	20161116
EP-3541810-B1	Triazole phenyl compounds as agonists of the apj receptor	20161116
US-10906890-B2	Triazole phenyl compounds as agonists of the APJ receptor	20161116

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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:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.063328530
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	187.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2