CAS RN: 1454847-99-4
methyl(R)-2-(1-((2-aminopyridin-3-yl)oxy)ethyl)-4-fluorobenzoate
- Product code: SSC-056802
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 | Shanghai | Inquiry |
1454847-99-4 / methyl 2-[(1R)-1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate
Basic Information
CAS
1454847-99-4
Multi CAS
No
Molecular Formula
C15H15FN2O3
Molecular Weight
290.290000
Exact Mass
290.106671
SMILES
C[C@H](C1=C(C=CC(=C1)F)C(=O)OC)OC2=C(N=CC=C2)N
InChI
InChI=1S/C15H15FN2O3/c1-9(21-13-4-3-7-18-14(13)17)12-8-10(16)5-6-11(12)15(19)20-2/h3-9H,1-2H3,(H2,17,18)/t9-/m1/s1
InChIKey
GMFQSQNAGPWXPZ-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.43
TPSA
74.44
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.3
Consensus LogP
2.48
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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