1-(Bis(dimethylamino)methylene)-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide

C₁₁H₁₆F₆N₅OPCAS 94790-37-1379.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₆F₆N₅OP
Molar mass: 379.25 g/mol
Exact mass: 379.0997 Da
logP: 3.09Crippen estimate
Polar surface area: 51.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction67% of notifiers
H319 Causes serious eye irritation34.1% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 176 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

94790-37-1

SMILES

CN(C)C(n1n[n+]([O-])c2ccccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F

InChIKey

BSKUEERROYGAFF-UHFFFAOYSA-N

InChI

InChI=1S/C11H16N5O.F6P/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1

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Names and synonyms

5 names

Hbtu
1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, 3-oxide, hexafluorophosphate(1-) (1:1)
1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-, hexafluorophosphate(1-), 3-oxide
N-HBTU
1-[Bis(dimethylamino)methylene]-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide

Work with 1-(Bis(dimethylamino)methylene)-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide

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.

O-(Benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate125700-67-6Salt

Similar compounds

HCTU330645-87-972 % similar HATU148893-10-171 % similar TCTU330641-16-257 % similar N,N,N',N'-Tetramethyl-S-(1-oxido-2-pyridyl)thiuronium hexafluorophosphate212333-72-741 % similar Hdbtu164861-52-335 % similar Chloro-N,N,N',N'-tetramethylformamidinium Hexafluorophosphate94790-35-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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