1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one - CAS 63106-93-4

Name: 1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB032001
Product Name:	1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CAS:	63106-93-4
Synonyms:	1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane; Milnacipran Impurity 31

Technical Data

Related CAS:	96847-75-5 (Deleted CAS)
IUPAC Name:	1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
Description:	1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one is an intermediate in the synthesis of Milnacipran, which is a serotonin-norepinephrine reuptake inhibitor (SNRI) used in the clinical treatment of fibromyalgia.
Molecular Weight:	174.20
Molecular Formula:	C11H10O2
Canonical SMILES:	C1C2C1(C(=O)OC2)C3=CC=CC=C3
InChI:	InChI=1S/C11H10O2/c12-10-11(6-9(11)7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI Key:	WZGFIZUMKYUMRN-UHFFFAOYSA-N
Boiling Point:	119°C at 0.1 Torr
Melting Point:	49-50°C
Purity:	≥95%
Density:	1.300±0.06 g/cm3 (Predicted)
Solubility:	Soluble in Chloroform (Sparingly), Methanol (Slightly)
Appearance:	White to off-white solid
Storage:	Store at 2-8°C under inert atmosphere
LogP:	1.50110

GHS Hazard Statement:	H302 (33.33%): 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

Publication Number	Title	Priority Date
TW-201833087-A	1,3-substituted pyrazole compounds useful for reduction of very long chain fatty acid levels	20161209
US-2018251431-A1	1,3-substituted pyrazole compounds useful for reduction of very long chain fatty acid levels	20161209
WO-2018107056-A1	1,3-substitued pyrazole compounds useful for reduction of very long chain fatty acic levels	20161209
WO-2014203277-A2	Process for the preparation of (1s,2r)-2-(aminomethyl)-n,n-diethyl-1-phenylcyclopropanearboxamide hydrochloride	20130619
WO-2014009767-A1	An improved process for the preparation of 1-aryl 2-aminomethyl cyclopropane carboxyamide (z) derivatives, their isomers and salts	20120707

Complexity:	243
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.068079557
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	174.068079557
Rotatable Bond Count:	1
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7