N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborate

C₁₂H₁₆BF₄N₅O₂CAS 125700-69-8349.10 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₆BF₄N₅O₂
Molar mass: 349.10 g/mol
Exact mass: 349.1333 Da
logP: 0.71Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H314 Causes severe skin burns and eye damage33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

125700-69-8

SMILES

[B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C(=O)C2=CC=CC=C2N=N1

InChIKey

FOBCPCIJLQTYBT-UHFFFAOYSA-N

InChI

InChI=1S/C12H16N5O2.BF4/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1

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Names and synonyms

1 names

O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate

Work with N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Hdbtu164861-52-3Salt

Similar compounds

2-(7-Azabenzotriazole-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate873798-09-564 % similar 2-(2-Pyridon-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate125700-71-255 % similar DEPBT165534-43-041 % similar 3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine28230-32-238 % similar 2-(2,5-Dioxopyrrolidin-1-yl)-1,1,3,3-tetramethylisouronium tetrafluoroborate105832-38-036 % similar Azinphos-methyl86-50-035 % similar O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate125700-67-634 % similar Azinphos-ethyl2642-71-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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