Methyl Isoquinoline-1-carboxylate - CAS 27104-72-9

Catalog:	BB019463
Product Name:	Methyl Isoquinoline-1-carboxylate
CAS:	27104-72-9
Synonyms:	1-isoquinolinecarboxylic acid methyl ester; methyl isoquinoline-1-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl isoquinoline-1-carboxylate
Description:	Methyl Isoquinoline-1-carboxylate (CAS# 27104-72-9) is a useful research chemical.
Molecular Weight:	187.19
Molecular Formula:	C11H9NO2
Canonical SMILES:	COC(=O)C1=NC=CC2=CC=CC=C21
InChI:	InChI=1S/C11H9NO2/c1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10/h2-7H,1H3
InChI Key:	WJHGJDGITRCZLH-UHFFFAOYSA-N
LogP:	2.02140

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Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.06332853
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	187.06332853
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3