Isothiazole-4-carbaldehyde - CAS 822-54-8

Catalog:	BB036778
Product Name:	Isothiazole-4-carbaldehyde
CAS:	822-54-8
Synonyms:	4-isothiazolecarboxaldehyde; 1,2-thiazole-4-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	1,2-thiazole-4-carbaldehyde
Description:	Isothiazole-4-carbaldehyde (CAS# 822-54-8) is a useful research chemical.
Molecular Weight:	113.14
Molecular Formula:	C4H3NOS
Canonical SMILES:	C1=C(C=NS1)C=O
InChI:	InChI=1S/C4H3NOS/c6-2-4-1-5-7-3-4/h1-3H
InChI Key:	UNRYEXYOMXENNP-UHFFFAOYSA-N
Appearance:	Solid
LogP:	0.95560

Publication Number	Title	Priority Date
WO-2020085234-A1	Morphinan derivative	20181022
AU-2017326487-A1	Spiro bicyclic inhibitors of menin-mll interaction	20160914
EP-3512857-A1	Spiro bicyclic inhibitors of menin-mll interaction	20160914
US-2019211036-A1	Spiro bicyclic inhibitors of menin-mll interaction	20160914
WO-2018050686-A1	Spiro bicyclic inhibitors of menin-mll interaction	20160914

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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:	76.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.99353489
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.99353489
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4