2-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate - CAS 367252-09-3
Catalog: |
BB023045 |
Product Name: |
2-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate |
CAS: |
367252-09-3 |
Synonyms: |
TPTDP; S-(1-Oxo-2-pyridyl)-thio-1,3-dimethylpropyleneuronium tetrafluoroborate; 1-oxido-2-[(1,3,4-trimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]pyridin-1-ium,tetrafluoroborate; S-(1-Oxo-2-pyridyl)thio-1,3-dimethylpropyleneuroniumtetrafluoroborate; 3,4,5,6-tetrahydro-1,3-dimethyl-2-[(1-oxido-2-pyridinyl)thio]Pyrimidinium tetrafluoroborate; TODT |
IUPAC Name: | 1,3-dimethyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-5,6-dihydro-4H-pyrimidin-1-ium;tetrafluoroborate |
Description: | 2-(1,3-Dimethyl-3,4,5,6-tetrahydropyrimidin-1-ium-2-ylthio)pyridine N-oxide tetrafluoroborate (CAS# 367252-09-3) is a useful research chemical. |
Molecular Weight: | 325.13 |
Molecular Formula: | C11H16N3OS · BF4 |
Canonical SMILES: | [B-](F)(F)(F)F.CN1CCC[N+](=C1SC2=CC=CC=[N+]2[O-])C |
InChI: | InChI=1S/C11H16N3OS.BF4/c1-12-7-5-8-13(2)11(12)16-10-6-3-4-9-14(10)15;2-1(3,4)5/h3-4,6,9H,5,7-8H2,1-2H3;/q+1;-1 |
InChI Key: | QGJXDGWPRBAYJB-UHFFFAOYSA-N |
Melting Point: | 128-133 °C |
Purity: | 95 % |
Appearance: | White crystalline |
Storage: | 2-8 °C |
LogP: | 2.73770 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 287 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 325.1043261 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 325.1043261 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 57 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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