CAS RN: 1357479-14-1
4-FLUORO-3-HYDROXY-1-BENZYL-1H-PYRROLE-2-CARBOXYLATE ETHYL ESTER
- Product code: SSC-044340
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 |
1357479-14-1 / ethyl 1-benzyl-4-fluoro-3-hydroxypyrrole-2-carboxylate
Basic Information
CAS
1357479-14-1
Multi CAS
No
Molecular Formula
C14H14FNO3
Molecular Weight
263.260000
Exact Mass
263.095771
SMILES
CCOC(=O)C1=C(C(=CN1CC2=CC=CC=C2)F)O
InChI
InChI=1S/C14H14FNO3/c1-2-19-14(18)12-13(17)11(15)9-16(12)8-10-6-4-3-5-7-10/h3-7,9,17H,2,8H2,1H3
InChIKey
YBONUZIUHNJFEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.56
TPSA
51.46
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
3.1
Consensus LogP
2.64
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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