(6-Chloro-1H-benzotriazol-1-yloxy)tripyrrolidinophosphonium Hexafluorophosphate

C₁₈H₂₇ClF₆N₆OP₂CAS 893413-42-8554.84 g/mol

Open in Covalent MOL file

Aryl halide Tertiary amine

Properties

Molecular formula: C₁₈H₂₇ClF₆N₆OP₂
Molar mass: 554.84 g/mol
Exact mass: 554.1314 Da
logP: 6.86Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation95.3% of notifiers
H319 Causes serious eye irritation95.3% of notifiers
H335 May cause respiratory irritation93% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

893413-42-8

SMILES

C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC(=C5)Cl)N=N4.F[P-](F)(F)(F)(F)F

InChIKey

QJZCQEPNBRAYQL-UHFFFAOYSA-N

InChI

InChI=1S/C18H27ClN6OP.F6P/c19-16-7-8-17-18(15-16)25(21-20-17)26-27(22-9-1-2-10-22,23-11-3-4-12-23)24-13-5-6-14-24;1-7(2,3,4,5)6/h7-8,15H,1-6,9-14H2;/q+1;-1

Weigh it out

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Names and synonyms

1 names

Pyclock

Work with (6-Chloro-1H-benzotriazol-1-yloxy)tripyrrolidinophosphonium Hexafluorophosphate

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

Similar compounds

PyBOP128625-52-569 % similar ((7-Azabenzotriazol-1-YL)oxy)tris(pyrrolidino)phosphonium hexafluorophosphate156311-83-056 % similar Benzotriazol-1-yloxy-tris(dimethylamino)phosphonium hexafluorophosphate56602-33-646 % similar 6-Chloro-1-hydroxy-1H-benzotriazole26198-19-641 % similar O-(Benzotriazol-1-yl)-N,N,N',N'-bis(tetramethylene)uronium Hexafluorophosphate105379-24-640 % similar (Benzotriazol-1-yloxy)dipiperidinocarbenium hexafluorophosphate190849-64-039 % similar (7-Azabenzotriazol-1-yloxy)tris(dimethylamino)phosphonium Hexafluorophosphate156311-85-237 % similar Chlorotri(1-pyrrolidinyl)phosphonium hexafluorophosphate133894-48-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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