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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
110349-26-3 / tert-butyl 2-iodobenzoate
Tert-butyl 2-iodobenzoate | DTXSID80465936 | RefChem:383233
Basic Information
CAS
110349-26-3
Multi CAS
No
Molecular Formula
C11H13IO2
Molecular Weight
304.120000
Exact Mass
303.996030
SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1I
InChI
InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
InChIKey
DKOWOQYYXGDSMO-UHFFFAOYSA-N
Synonyms
Tert-butyl 2-iodobenzoate
DTXSID80465936
RefChem:383233
DTXCID70416755
T-BUTYL 2-IODOBENZOATE
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
3.7
Consensus LogP
3.27
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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