3-Oxabicyclo[3.1.0]hexane-2,4-dione - CAS 5617-74-3

Name: 3-Oxabicyclo[3.1.0]hexane-2,4-dione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029283
Product Name:	3-Oxabicyclo[3.1.0]hexane-2,4-dione
CAS:	5617-74-3
Synonyms:	3-oxabicyclo[3.1.0]hexane-2,4-dione; 3-oxabicyclo[3.1.0]hexane-2,4-dione

Technical Data

IUPAC Name:	3-oxabicyclo[3.1.0]hexane-2,4-dione
Description:	3-Oxabicyclo[3.1.0]hexane-2,4-dione (CAS# 5617-74-3) is used as a reagent in synthesis of several organic compounds including that of a newly discovered histamine H3 receptor inverse agonist that enhances short term memory. Also used in the synthesis of phthalazinone derivatives which act as topically active phosphodiesterase 4 inhibitors.
Molecular Weight:	112.08
Molecular Formula:	C5H4O3
Canonical SMILES:	C1C2C1C(=O)OC2=O
InChI:	InChI=1S/C5H4O3/c6-4-2-1-3(2)5(7)8-4/h2-3H,1H2
InChI Key:	ZRMYHUFDVLRYPN-UHFFFAOYSA-N
Boiling Point:	280.5 °C at 760 mmHg
Purity:	98 %
Density:	1.567 g/cm³
MDL:	MFCD00126929
LogP:	-0.29410

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

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Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.016043985
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.016043985
Rotatable Bond Count:	0
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3