4-Tetrahydropyranyl Methanesulfonate - CAS 134419-59-3

Name: 4-Tetrahydropyranyl Methanesulfonate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB007933
Product Name:	4-Tetrahydropyranyl Methanesulfonate
CAS:	134419-59-3
Synonyms:	methanesulfonic acid 4-oxanyl ester; oxan-4-yl methanesulfonate

Technical Data

IUPAC Name:	oxan-4-yl methanesulfonate
Description:	4-Tetrahydropyranyl Methanesulfonate (CAS# 134419-59-3) is an intermediate in the synthesis of 3,4,5-Trimethoxy-2-nitro Acetophenone (T795510). 3,4,5-Trimethoxy-2-nitro acetophenone is an intermediate used to prepare substituted 4-alkyl-2(1H)-quinazolinones as potential cardiotonics. It can be also used as an intermediate to synthesize 2-Amino-3,4,5-trimethoxybenzophenones as potent tubulin polymerization inhibitors.
Molecular Weight:	180.22
Molecular Formula:	C6H12O4S
Canonical SMILES:	CS(=O)(=O)OC1CCOCC1
InChI:	InChI=1S/C6H12O4S/c1-11(7,8)10-6-2-4-9-5-3-6/h6H,2-5H2,1H3
InChI Key:	GSEZHCLWHDZJAB-UHFFFAOYSA-N
Boiling Point:	329.1 °C at 760 mmHg
Density:	1.26 g/cm³
Storage:	Inert atmosphere, Room Temperature
MDL:	MFCD11505063
LogP:	1.22240

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
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

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Complexity:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.04563003
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.04563003
Rotatable Bond Count:	2
Topological Polar Surface Area:	61 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1