CAS RN: 1268052-96-5
ethyl 3,4-difluoro-2-((triMethylsilyl)ethynyl)phenylcarbaMate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250608 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1268052-96-5
- Purity/Analytical Methods: >99.0%
1268052-96-5 / ethyl N-[3,4-difluoro-2-(2-trimethylsilylethynyl)phenyl]carbamate
Basic Information
CAS
1268052-96-5
Multi CAS
No
Molecular Formula
C14H17F2NO2Si
Molecular Weight
297.370000
Exact Mass
297.099662
SMILES
CCOC(=O)NC1=C(C(=C(C=C1)F)F)C#C[Si](C)(C)C
InChI
InChI=1S/C14H17F2NO2Si/c1-5-19-14(18)17-12-7-6-11(15)13(16)10(12)8-9-20(2,3)4/h6-7H,5H2,1-4H3,(H,17,18)
InChIKey
QFMVHMTUINDFGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.23
TPSA
38.33
LogP / Solubility
WLOGP
3.76
MLOGP
3.32
XLogP3
3.76
Consensus LogP
3.61
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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