CAS RN: 1049978-67-7
(2S,4R)-4-(2-nitrobenzyl)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.20260610 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1049978-67-7
- Purity/Analytical Methods: >99.0%
1049978-67-7 / (2S,4R)-4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
(2S,4R)-4-(2-Nitrobenzyl)pyrrolidine-2-carboxylic acid | (2S,4R)-4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid | CHEMBL4098554
Basic Information
CAS
1049978-67-7
Multi CAS
Yes
Molecular Formula
C12H14N2O4
Molecular Weight
250.250000
Exact Mass
250.095357
SMILES
C1[C@H](CN[C@@H]1C(=O)O)CC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O4/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18/h1-4,8,10,13H,5-7H2,(H,15,16)/t8-,10+/m1/s1
InChIKey
OETHXWXQNOKWOM-SCZZXKLOSA-N
Synonyms
(2S,4R)-4-(2-Nitrobenzyl)pyrrolidine-2-carboxylic acid
(2S,4R)-4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CHEMBL4098554
CHEMBL4117844
DTXSID001274947
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.33
TPSA
92.47
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
XLogP3
-0.7
Consensus LogP
0.52
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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