2-(Hydroxymethyl)benzothiazole - CAS 37859-42-0

Catalog:	BB023448
Product Name:	2-(Hydroxymethyl)benzothiazole
CAS:	37859-42-0
Synonyms:	1,3-benzothiazol-2-ylmethanol

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Computed Properties

IUPAC Name:	1,3-benzothiazol-2-ylmethanol
Description:	2-(Hydroxymethyl)benzothiazole (CAS# 37859-42-0) is a useful research chemical.
Molecular Weight:	165.21
Molecular Formula:	C8H7NOS
Canonical SMILES:	C1=CC=C2C(=C1)N=C(S2)CO
InChI:	InChI=1S/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2
InChI Key:	PQXMQZYDBQBWNL-UHFFFAOYSA-N
Boiling Point:	299.1 ℃ at 760 mmHg
Melting Point:	95-96 ℃
Purity:	95 %
Density:	1.375 g/cm³
Appearance:	Light yellow crystalline powder
MDL:	MFCD00226293
LogP:	1.78860

Publication Number	Title	Priority Date
CN-109485661-A	The method [3+2] cycloaddition synthesis benzothiazole and dislike azole compounds	20181123
WO-2020033784-A1	Transglutaminase 2 (tg2) inhibitors	20180810
TW-202023553-A	Transglutaminase 2 (tg2) inhibitors	20180810
AU-2019318543-A1	Transglutaminase 2 (TG2) inhibitors	20180810
CN-112789040-A	Transglutaminase 2(TG2) inhibitors	20180810

PMID	Publication Date	Title	Journal
20426423	20100527	Creating an antibacterial with in vivo efficacy: synthesis and characterization of potent inhibitors of the bacterial cell division protein FtsZ with improved pharmaceutical properties	Journal of medicinal chemistry
12127537	20020819	Design and synthesis of novel inhibitors of gelatinase B	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.02483502
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.02483502
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7