CAS RN: 2111067-88-8
5-(3,4-Difluorophenyl)-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.20260310 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2111067-88-8
- Purity/Analytical Methods: >99.0%
2111067-88-8 / 5-(3,4-difluorophenyl)-3-methyl-1H-pyrrole-2-carboxylic acid
Basic Information
CAS
2111067-88-8
Multi CAS
No
Molecular Formula
C12H9F2NO2
Molecular Weight
237.200000
Exact Mass
237.060135
SMILES
CC1=C(NC(=C1)C2=CC(=C(C=C2)F)F)C(=O)O
InChI
InChI=1S/C12H9F2NO2/c1-6-4-10(15-11(6)12(16)17)7-2-3-8(13)9(14)5-7/h2-5,15H,1H3,(H,16,17)
InChIKey
MUTNRANMULZGJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
57.84
TPSA
53.09
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
2.8
Consensus LogP
2.8
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.06
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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