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CAS RN: 1364663-23-9
tert-butyl 3,5-difluoropyridin-4-ylcarbaMate
- Product code: SSC-045472
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 |
1364663-23-9 / tert-butyl N-(3,5-difluoro-4-pyridinyl)carbamate
Basic Information
CAS
1364663-23-9
Multi CAS
No
Molecular Formula
C10H12F2N2O2
Molecular Weight
230.210000
Exact Mass
230.086684
SMILES
CC(C)(C)OC(=O)NC1=C(C=NC=C1F)F
InChI
InChI=1S/C10H12F2N2O2/c1-10(2,3)16-9(15)14-8-6(11)4-13-5-7(8)12/h4-5H,1-3H3,(H,13,14,15)
InChIKey
GNWNEMPHMVGLOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.01
TPSA
51.22
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
1.6
Consensus LogP
2.23
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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