CAS RN: 263351-43-5
(3-IODO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER
- Product code: SSC-123735
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
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 | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
263351-43-5 / tert-butyl N-[(3-iodophenyl)methyl]carbamate
Basic Information
CAS
263351-43-5
Multi CAS
No
Molecular Formula
C12H16INO2
Molecular Weight
333.160000
Exact Mass
333.022580
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)I
InChI
InChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
JWXVKTCSHBWQRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.23
TPSA
38.33
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
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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