carbamate” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2097165-02-9.png)
CAS RN: 2097165-02-9
“tert-Butyl [2-{(2-amino-5-fluorophenyl)(methyl)amino}ethyl](methyl)carbamate”
- Product code: SSC-099518
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2097165-02-9 / tert-butyl N-[2-(2-amino-5-fluoro-N-methylanilino)ethyl]-N-methylcarbamate
Basic Information
CAS
2097165-02-9
Multi CAS
No
Molecular Formula
C15H24FN3O2
Molecular Weight
297.370000
Exact Mass
297.185255
SMILES
CC(C)(C)OC(=O)N(C)CCN(C)C1=C(C=CC(=C1)F)N
InChI
InChI=1S/C15H24FN3O2/c1-15(2,3)21-14(20)19(5)9-8-18(4)13-10-11(16)6-7-12(13)17/h6-7,10H,8-9,17H2,1-5H3
InChIKey
DOXLUYAIABUIRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.95
TPSA
58.8
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
2.3
Consensus LogP
2.47
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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