CAS RN: 2106575-50-0
5-(5-Fluoro-2-methoxyphenyl)-3-methyl-1H-pyrrole-2-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260130 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2106575-50-0
- Purity/Analytical Methods: >99.0%
2106575-50-0 / 5-(5-fluoro-2-methoxyphenyl)-3-methyl-1H-pyrrole-2-carboxylic acid
Basic Information
CAS
2106575-50-0
Multi CAS
No
Molecular Formula
C13H12FNO3
Molecular Weight
249.240000
Exact Mass
249.080121
SMILES
CC1=C(NC(=C1)C2=C(C=CC(=C2)F)OC)C(=O)O
InChI
InChI=1S/C13H12FNO3/c1-7-5-10(15-12(7)13(16)17)9-6-8(14)3-4-11(9)18-2/h3-6,15H,1-2H3,(H,16,17)
InChIKey
OXSGXEJFQRMAII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.44
TPSA
62.32
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
2.7
Consensus LogP
2.68
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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