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CAS 113119-46-3 Bis(2,4,6-trimethylpyridine)iodonium Hexafluorophosphate molecular structure lightbox
CAS RN: 113119-46-3

Bis(2,4,6-trimethylpyridine)iodonium Hexafluorophosphate

  • Product code: SSC-013307
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113119-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113119-46-3 / bis(2,4,6-trimethyl-3-pyridinyl)iodanium hexafluorophosphate

Standard CAS: 113119-46-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113119-46-3
Multi CAS
Yes
Molecular Formula
C16H20F6IN2P
Molecular Weight
512.210000
Exact Mass
512.031300
SMILES
CC1=CC(=NC(=C1[I+]C2=C(N=C(C=C2C)C)C)C)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C16H20IN2.F6P/c1-9-7-11(3)18-13(5)15(9)17-16-10(2)8-12(4)19-14(16)6;1-7(2,3,4,5)6/h7-8H,1-6H3;/q+1;-1
InChIKey
ZQFVHVVVDAIMQV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
87.86
TPSA
25.78

LogP / Solubility

WLOGP
3.84
MLOGP
3.41
XLogP3
3.84
Consensus LogP
3.7
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H360 (97.5%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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