CAS RN: 1049981-46-5
(2S,4R)-4-(3,4-difluorobenzyl)pyrrolidine-2-carboxylic 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.20251101 | 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1049981-46-5
- Purity/Analytical Methods: >99.0%
1049981-46-5 / (2S,4R)-4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
(2S,4R)-4-(3,4-Difluorobenzyl)pyrrolidine-2-carboxylic acid | (2S,4R)-4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid | MFCD23701739
Basic Information
CAS
1049981-46-5
Multi CAS
Yes
Molecular Formula
C12H13F2NO2
Molecular Weight
241.230000
Exact Mass
241.091435
SMILES
C1[C@H](CN[C@@H]1C(=O)O)CC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C12H13F2NO2/c13-9-2-1-7(4-10(9)14)3-8-5-11(12(16)17)15-6-8/h1-2,4,8,11,15H,3,5-6H2,(H,16,17)/t8-,11+/m1/s1
InChIKey
BTEOPQVSZPLYIX-KCJUWKMLSA-N
Synonyms
(2S,4R)-4-(3,4-Difluorobenzyl)pyrrolidine-2-carboxylic acid
(2S,4R)-4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
MFCD23701739
(2S,4R)-4-(3,4-Difluorobenzyl)-pyrrolidine-2-carboxylic acid
CHEMBL4068819
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.6
TPSA
49.33
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
-0.3
Consensus LogP
0.89
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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