2-Methyl-5-pyridinetrifluoromethanesulfonate - CAS 111770-91-3

Name: 2-Methyl-5-pyridinetrifluoromethanesulfonate
Brand: BOC Sciences
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Catalog:	BB002800
Product Name:	2-Methyl-5-pyridinetrifluoromethanesulfonate
CAS:	111770-91-3
Synonyms:	(6-methylpyridin-3-yl) trifluoromethanesulfonate

Technical Data

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Patents

Computed Properties

IUPAC Name:	(6-methylpyridin-3-yl) trifluoromethanesulfonate
Description:	2-Methyl-5-pyridinetrifluoromethanesulfonate (CAS# 111770-91-3 ) is a useful research chemical.
Molecular Weight:	241.19
Molecular Formula:	C7H6F3NO3S
Canonical SMILES:	CC1=NC=C(C=C1)OS(=O)(=O)C(F)(F)F
InChI:	InChI=1S/C7H6F3NO3S/c1-5-2-3-6(4-11-5)14-15(12,13)7(8,9)10/h2-4H,1H3
InChI Key:	NSSSVJYQTZRVMH-UHFFFAOYSA-N
Boiling Point:	80-82 °C1.9 mmHg (lit.)
Purity:	95 %
Density:	1.412 g/mL at 25 °C(lit.)
MDL:	MFCD06798124
LogP:	2.69920

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Related Functional Groups

Pyridines

[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[942206-23-7]C5H2Cl2IN
2,5-Dichloro-3-iodopyridine
[4926-28-7]C6H6BrN
2-Bromo-4-methylpyridine
[267242-99-9]C9H10ClN
2-Chloro-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine
[2122800-15-9]C16H19N2D
3-(Phenyl-4-D)-N,N-dimethyl-3-(2-pyridyl)-1-propanamine
[1198098-45-1]C11H12N2
3-Allyl-5-methyl-1H-pyrrolo[2,3-b]pyridine

GHS Hazard Statement:	H301 (90.48%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
EP-3177608-B1	Protein kinase c inhibitors and methods of their use	20140806
US-10508101-B2	Protein kinase C inhibitors and methods of their use	20140806
US-2016046605-A1	Protein kinase c inhibitors and methods of their use	20140806
US-2016347737-A1	Protein kinase c inhibitors and methods of their use	20140806
US-2018179181-A1	Protein kinase c inhibitors and methods of their use	20140806

Complexity:	308
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	241.00204871
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	241.00204871
Rotatable Bond Count:	2
Topological Polar Surface Area:	64.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2