benzothiazole-5-carboxylic acid - CAS 68867-17-4

Name: benzothiazole-5-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB033649
Product Name:	benzothiazole-5-carboxylic acid
CAS:	68867-17-4
Synonyms:	1,3-benzothiazole-5-carboxylic acid; 1,3-benzothiazole-5-carboxylic acid

Technical Data

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Patents

Computed Properties

IUPAC Name:	1,3-benzothiazole-5-carboxylic acid
Description:	benzothiazole-5-carboxylic acid (CAS# 68867-17-4) is a useful research chemical.
Molecular Weight:	179.20
Molecular Formula:	C8H5NO2S
Canonical SMILES:	C1=CC2=C(C=C1C(=O)O)N=CS2
InChI:	InChI=1S/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
InChI Key:	RBIZQDIIVYJNRS-UHFFFAOYSA-N
Boiling Point:	387.668 °C at 760 mmHg
Purity:	96 %
Density:	1.509 g/cm³
MDL:	MFCD06796380
LogP:	1.99450

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[87-88-7]C6H2Cl2O4
Chloranilic acid
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2021228562-A1	Irak degraders and uses thereof	20191217
WO-2021127190-A1	Irak degraders and uses thereof	20191217
US-2020407327-A1	Tead inhibitors and uses thereof	20190531
WO-2020243415-A2	Tead inhibitors and uses thereof	20190531
WO-2020210785-A1	D3 receptor agonist compounds; methods of preparation; intermediates thereof; and methods of use thereof	20190412

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.00409958
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.00409958
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5