α,β-Dibromohydrocinnamic acid - CAS 6286-30-2

Catalog:	BB031848
Product Name:	α,β-Dibromohydrocinnamic acid
CAS:	6286-30-2
Synonyms:	2,3-dibromo-3-phenylpropanoic acid

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Computed Properties

IUPAC Name:	2,3-dibromo-3-phenylpropanoic acid
Description:	α,β-Dibromohydrocinnamic acid (CAS# 6286-30-2) is a useful research chemical.
Molecular Weight:	307.97
Molecular Formula:	C9H8Br2O2
Canonical SMILES:	C1=CC=C(C=C1)C(C(C(=O)O)Br)Br
InChI:	InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
InChI Key:	FXJWTHBNVZNQQP-UHFFFAOYSA-N
Boiling Point:	321.5 °C at 760 mmHg
Density:	1.914 g/cm³
LogP:	2.97070

Publication Number	Title	Priority Date
EP-3286172-A1	Lsd1 inhibitors and uses thereof	20150423
EP-3286172-B1	Lsd1 inhibitors and uses thereof	20150423
US-10526287-B2	LSD1 inhibitors and uses thereof	20150423
US-2018290976-A1	Lsd1 inhibitors and uses thereof	20150423
WO-2016172496-A1	Lsd1 inhibitors and uses thereof	20150423

PMID	Publication Date	Title	Journal
23021703	20121215	Enhancement of the photostability and photoactivity of metallo-meso-5,10,15,20-tetrakis-(4-sulfonatophenyl)porphyrins by polymeric micelles	Journal of colloid and interface science
21201151	20080917	2,3-Dibromo-3-phenyl-propionic acid	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	179
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	307.88706
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	305.88910
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9