CAS RN: 2573784-38-8
tert-butyl (2-chloro-4-fluoro-3-iodophenyl)carbamate
- Product code: SSC-122217
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 | Shenzhen | Inquiry |
2573784-38-8 / tert-butyl N-(2-chloro-4-fluoro-3-iodophenyl)carbamate
Basic Information
CAS
2573784-38-8
Multi CAS
No
Molecular Formula
C11H12ClFINO2
Molecular Weight
371.570000
Exact Mass
370.958530
SMILES
CC(C)(C)OC(=O)NC1=C(C(=C(C=C1)F)I)Cl
InChI
InChI=1S/C11H12ClFINO2/c1-11(2,3)17-10(16)15-7-5-4-6(13)9(14)8(7)12/h4-5H,1-3H3,(H,15,16)
InChIKey
RIUMUJQNCPSRKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.98
TPSA
38.33
LogP / Solubility
WLOGP
4.43
MLOGP
3.92
XLogP3
3.9
Consensus LogP
4.08
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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