[email protected]
CAS 120363-13-5 tert-Butyl 4-iodobenzoate molecular structure lightbox
CAS RN: 120363-13-5

tert-Butyl 4-iodobenzoate

  • Product code: SSC-021244
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 10g, 25g, 0.25g, 1g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 120363-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 5 In Stock Shanghai Inquiry
10g >97% 5 In Stock Shenzhen Inquiry
25g >97% 5 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

120363-13-5 / tert-butyl 4-iodobenzoate

Tert-butyl 4-iodobenzoate | DTXSID40456345 | RefChem:383625

Standard CAS: 120363-13-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120363-13-5
Multi CAS
Yes
Molecular Formula
C11H13IO2
Molecular Weight
304.120000
Exact Mass
303.996030
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)I
InChI
InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey
QHHNHUWOOFETNQ-UHFFFAOYSA-N
Synonyms
Tert-butyl 4-iodobenzoate DTXSID40456345 RefChem:383625 DTXCID30407164 MFCD11501908

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.33
TPSA
26.3

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us