[email protected]
CAS 161646-53-3 tert-butyl(4-(benzyloxy)-1-iodonaphthalen-2-yl)carbamate molecular structure lightbox
CAS RN: 161646-53-3

tert-butyl(4-(benzyloxy)-1-iodonaphthalen-2-yl)carbamate

  • Product code: SSC-069263
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: 1g
  • Available purity: >95%
  • 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 161646-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

161646-53-3 / tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)carbamate

Standard CAS: 161646-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161646-53-3
Multi CAS
No
Molecular Formula
C22H22INO3
Molecular Weight
475.300000
Exact Mass
475.064440
SMILES
CC(C)(C)OC(=O)NC1=C(C2=CC=CC=C2C(=C1)OCC3=CC=CC=C3)I
InChI
InChI=1S/C22H22INO3/c1-22(2,3)27-21(25)24-18-13-19(26-14-15-9-5-4-6-10-15)16-11-7-8-12-17(16)20(18)23/h4-13H,14H2,1-3H3,(H,24,25)
InChIKey
CNMDREPWSZVYGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
117.3
TPSA
47.56

LogP / Solubility

WLOGP
6.37
MLOGP
5.64
XLogP3
5.9
Consensus LogP
5.97
Log S (ESOL)
-6.97
Class (ESOL)
Insoluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.1

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us