Isoquinoline-3-carboxylic Acid Hydrate - CAS 203626-75-9

Catalog:	BB015846
Product Name:	Isoquinoline-3-carboxylic Acid Hydrate
CAS:	203626-75-9
Synonyms:	3-isoquinolinecarboxylic acid;hydrate; isoquinoline-3-carboxylic acid;hydrate

Technical Data

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Computed Properties

IUPAC Name:	isoquinoline-3-carboxylic acid;hydrate
Description:	Isoquinoline-3-carboxylic Acid Hydrate (CAS# 203626-75-9) is a useful research chemical.
Molecular Weight:	191.18
Molecular Formula:	C10H9NO3
Canonical SMILES:	C1=CC=C2C=NC(=CC2=C1)C(=O)O.O
InChI:	InChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
InChI Key:	IXFLTVWYYQIVRB-UHFFFAOYSA-N
Boiling Point:	366.4 °C at 760 mmHg
Density:	1.339 g/cm³
LogP:	1.93300

Publication Number	Title	Priority Date
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
EP-2970440-A1	Selective uv crosslinking of peptides and functional moieties to immunoglobulins	20130314
EP-2970440-B1	Selective uv crosslinking of peptides and functional moieties to immunoglobulins	20130314
US-2016022834-A1	Selective uv crosslinking of peptides and functional moieties to immunoglobulins	20130314
US-2019328896-A1	Selective uv crosslinking of peptides and functional moieties to immunoglobulins	20130314

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.058243149
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	191.058243149
Rotatable Bond Count:	1
Topological Polar Surface Area:	51.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0