5-Amino-1,2-benzisothiazole - CAS 53473-85-1

Catalog:	BB028240
Product Name:	5-Amino-1,2-benzisothiazole
CAS:	53473-85-1
Synonyms:	1,2-benzothiazol-5-amine; 1,2-benzothiazol-5-amine

Technical Data

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Computed Properties

IUPAC Name:	1,2-benzothiazol-5-amine
Description:	5-Amino-1,2-benzisothiazole (CAS# 53473-85-1) is a useful research chemical.
Molecular Weight:	150.20
Molecular Formula:	C7H6N2S
Canonical SMILES:	C1=CC2=C(C=C1N)C=NS2
InChI:	InChI=1S/C7H6N2S/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2
InChI Key:	LPUJHVNRGNTQPL-UHFFFAOYSA-N
Boiling Point:	232.5 °C at 760 mmHg
Density:	1.383 g/cm³
Appearance:	Solid
LogP:	2.45970

Publication Number	Title	Priority Date
US-2019330181-A1	Hemoglobin modifier compounds and uses thereof	20160617
WO-2017218960-A1	Hemoglobin modifier compounds and uses thereof	20160617
US-10787430-B2	Hemoglobin modifier compounds and uses thereof	20160617
AU-2016250662-A1	Inhibitors of human immunodeficiency virus replication	20150423
CN-107771176-A	The inhibitor of human immunodeficiency virus replication	20150423

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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:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	150.02516937
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	150.02516937
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6