3-Isoquinolinecarboxylic Acid - CAS 6624-49-3

Catalog:	BB032945
Product Name:	3-Isoquinolinecarboxylic Acid
CAS:	6624-49-3
Synonyms:	3-isoquinolinecarboxylic acid; isoquinoline-3-carboxylic acid

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Computed Properties

IUPAC Name:	isoquinoline-3-carboxylic acid
Description:	3-Isoquinolinecarboxylic Acid (CAS# 6624-49-3) is a reagent used in the synthesis of an anti-Trypanosoma agent, which acts as a minor groove binder affecting the biological activity.
Molecular Weight:	173.17
Molecular Formula:	C10H7NO2
Canonical SMILES:	C1=CC=C2C=NC(=CC2=C1)C(=O)O
InChI:	InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChI Key:	KVMMIDQDXZOPAB-UHFFFAOYSA-N
Boiling Point:	366.4 °C at 760 mmHg
Density:	1.339 g/cm³
Appearance:	Solid
MDL:	MFCD00075137
LogP:	1.93300

Publication Number	Title	Priority Date
WO-2021086879-A1	Compounds and methods of use	20191028
WO-2021081515-A2	Compositions and methods for the treatment of human immunodeficiency virus	20191025
WO-2021050612-A1	Compositions and methods for the treatment of respiratory syncytial virus	20190909
WO-2021046549-A1	Compositions and methods for the treatment of viral infections	20190906
WO-2021035177-A2	Variant fc domains and uses thereof	20190822

PMID	Publication Date	Title	Journal
21414693	20110501	A class of novel N-isoquinoline-3-carbonyl-L-amino acid benzylesters: synthesis, anti-tumor evaluation and 3D QSAR analysis	European journal of medicinal chemistry
19734057	20091101	Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase	Journal of the American Society for Mass Spectrometry
15237156	20040701	Cobalt(II), nickel(II) and copper(II) complexes of isoquinoline-3-carboxylate	Acta crystallographica. Section C, Crystal structure communications

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Related Functional Groups

Quinoline/Isoquinoline

[1936054-65-7]
2,4-Dichloro-3,6-dimethylquinoline
[892874-65-6]
2,7-Dimethylquinoline-3-carboxylic acid ethyl ester
[13676-02-3]
2-Chloro-6-methoxyquinoline
[1203578-65-7]
7-Bromo-2-phenylquinoline
[1245816-24-3]
8-(Tributylstannyl)isoquinoline
[142425-92-1]
ethyl 4-aminoquinoline-2-carboxylate

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.047678466
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	173.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2