CAS RN: 1049978-43-9
(2S,4R)-4-(4-broMobenzyl)pyrrolidine-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.20250518 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1049978-43-9
- Purity/Analytical Methods: >99.0%
1049978-43-9 / (2S,4R)-4-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylic acid
(2S,4R)-4-(4-Bromobenzyl)pyrrolidine-2-carboxylic acid | (2S,4R)-4-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylic acid | CHEMBL4093745
Basic Information
CAS
1049978-43-9
Multi CAS
Yes
Molecular Formula
C12H14BrNO2
Molecular Weight
284.150000
Exact Mass
283.020790
SMILES
C1[C@H](CN[C@@H]1C(=O)O)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H14BrNO2/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9/h1-4,9,11,14H,5-7H2,(H,15,16)/t9-,11+/m1/s1
InChIKey
KBZRUYGFVGXOBD-KOLCDFICSA-N
Synonyms
(2S,4R)-4-(4-Bromobenzyl)pyrrolidine-2-carboxylic acid
(2S,4R)-4-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylic acid
CHEMBL4093745
SCHEMBL13585578
DTXSID701275603
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.38
TPSA
49.33
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
0.2
Consensus LogP
1.36
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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