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 |
2442597-59-1 / tert-butyl N-(6-fluoro-4-formyl-3-pyridinyl)carbamate
Basic Information
CAS
2442597-59-1
Multi CAS
No
Molecular Formula
C11H13FN2O3
Molecular Weight
240.230000
Exact Mass
240.091020
SMILES
CC(C)(C)OC(=O)NC1=CN=C(C=C1C=O)F
InChI
InChI=1S/C11H13FN2O3/c1-11(2,3)17-10(16)14-8-5-13-9(12)4-7(8)6-15/h4-6H,1-3H3,(H,14,16)
InChIKey
JZGGUOILWFPOFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.44
TPSA
68.29
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
1.9
Consensus LogP
2.13
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
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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