CAS RN: 1217500-96-3
3-Fluoro-5-pyrrolidinophenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260605 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1217500-96-3
- Purity/Analytical Methods: >99.0%
1217500-96-3 / (3-fluoro-5-pyrrolidin-1-ylphenyl)boronic acid
Basic Information
CAS
1217500-96-3
Multi CAS
No
Molecular Formula
C10H13BFNO2
Molecular Weight
209.030000
Exact Mass
209.102337
SMILES
B(C1=CC(=CC(=C1)F)N2CCCC2)(O)O
InChI
InChI=1S/C10H13BFNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h5-7,14-15H,1-4H2
InChIKey
WOSGIIGBIQODBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.67
TPSA
43.7
LogP / Solubility
WLOGP
0.11
MLOGP
0.09
XLogP3
0.11
Consensus LogP
0.1
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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