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 | Shanghai | Inquiry |
335254-69-8 / tert-butyl N-(4-iodo-2-nitrophenyl)carbamate
Basic Information
CAS
335254-69-8
Multi CAS
Yes
Molecular Formula
C11H13In2O4
Molecular Weight
364.140000
Exact Mass
363.992000
InChI
InChI=1S/C11H13IN2O4/c1-11(2,3)18-10(15)13-8-5-4-7(12)6-9(8)14(16)17/h4-6H,1-3H3,(H,13,15)
InChIKey
YJHGAFUPACBMDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.67
TPSA
81.47
LogP / Solubility
WLOGP
3.55
MLOGP
3.14
XLogP3
3.2
Consensus LogP
3.3
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42
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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