[email protected]
CAS 163080-99-7 1-Carbobenzoxy-3-methylimidazolium Trifluoromethanesulfonate molecular structure lightbox
CAS RN: 163080-99-7

1-Carbobenzoxy-3-methylimidazolium Trifluoromethanesulfonate

  • Product code: SSC-070707
GET A QUOTE
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: 5g
  • Available purity: 0
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 163080-99-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g 0 0 Out of Stock Shanghai Inquiry

163080-99-7 / benzyl 3-methylimidazol-3-ium-1-carboxylate;trifluoromethanesulfonate

Standard CAS: 163080-99-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163080-99-7
Multi CAS
No
Molecular Formula
C13H13F3N2O5S
Molecular Weight
366.310000
Exact Mass
366.049727
SMILES
C[N+]1=CN(C=C1)C(=O)OCC2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C12H13N2O2.CHF3O3S/c1-13-7-8-14(10-13)12(15)16-9-11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-8,10H,9H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKey
ICFSDLPZJDDPHP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
73.39
TPSA
92.31

LogP / Solubility

WLOGP
1.55
MLOGP
1.38
XLogP3
1.55
Consensus LogP
1.49
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Customers Also Viewed

Get In Touch

Contact Us