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CAS 173406-17-2 t-Butyl 3-iodobenzoate molecular structure lightbox
CAS RN: 173406-17-2

t-Butyl 3-iodobenzoate

  • Product code: SSC-076148
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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: 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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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 173406-17-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Shanghai Inquiry
5g >95% 2 In Stock Shenzhen Inquiry
10g >95% 2 In Stock Beijing Inquiry
25g >95% 1 In Stock Shenzhen Inquiry

173406-17-2 / tert-butyl 3-iodobenzoate

Standard CAS: 173406-17-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173406-17-2
Multi CAS
No
Molecular Formula
C11H13IO2
Molecular Weight
304.120000
Exact Mass
303.996030
SMILES
CC(C)(C)OC(=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
InChIKey
XZUWLKIILSZGIR-UHFFFAOYSA-N

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
4.4
Consensus LogP
3.51
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

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