CAS RN: 1286275-69-1
tert-butyl 1-(4-fluorophenyl)cyclobutylcarbaMate
- Product code: SSC-035851
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 | Beijing | Inquiry |
1286275-69-1 / tert-butyl N-[1-(4-fluorophenyl)cyclobutyl]carbamate
Basic Information
CAS
1286275-69-1
Multi CAS
No
Molecular Formula
C15H20FNO2
Molecular Weight
265.320000
Exact Mass
265.147807
SMILES
CC(C)(C)OC(=O)NC1(CCC1)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H20FNO2/c1-14(2,3)19-13(18)17-15(9-4-10-15)11-5-7-12(16)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKey
KHUOHBUMWOQMIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.3
TPSA
38.33
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
3.2
Consensus LogP
3.41
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
No
Log Kp (skin permeation)
-1.69
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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