(4-Bromo-2-thienyl)methanol - CAS 79757-77-0

Catalog:	BB036406
Product Name:	(4-Bromo-2-thienyl)methanol
CAS:	79757-77-0
Synonyms:	(4-bromo-2-thiophenyl)methanol; (4-bromothiophen-2-yl)methanol

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Computed Properties

IUPAC Name:	(4-bromothiophen-2-yl)methanol
Description:	(4-Bromo-2-thienyl)methanol (CAS# 79757-77-0) is a useful research chemical.
Molecular Weight:	193.06
Molecular Formula:	C5H5BrOS
Canonical SMILES:	C1=C(SC=C1Br)CO
InChI:	InChI=1S/C5H5BrOS/c6-4-1-5(2-7)8-3-4/h1,3,7H,2H2
InChI Key:	PXZNJHHUYJRFPZ-UHFFFAOYSA-N
Boiling Point:	271.491 °C at 760 mmHg
Density:	1.773 g/cm³
MDL:	MFCD04115392
LogP:	2.00290

Publication Number	Title	Priority Date
US-2020181128-A1	3-hydroxy-imidazolidin-4-one compounds as inhibitors of indoleamine 2,3-dioxygenase	20170901
WO-2019043103-A1	3-HYDROXY-IMIDAZOLIDIN-4-ONE COMPOUNDS AS INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE	20170901
EP-3676263-A1	3-hydroxy-imidazolidin-4-one compounds as inhibitors of indoleamine 2,3-dioxygenase	20170901
EP-3676263-B1	3-hydroxy-imidazolidin-4-one compounds as inhibitors of indoleamine 2,3-dioxygenase	20170901
US-11053230-B2	3-hydroxy-imidazolidin-4-one compounds as inhibitors of indoleamine 2,3-dioxygenase	20170901

PMID	Publication Date	Title	Journal
21320783	20110301	Towards more specific O6-methylguanine-DNA methyltransferase (MGMT) inactivators	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	78.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.92445
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.92445
Rotatable Bond Count:	1
Topological Polar Surface Area:	48.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4