![CAS 1051487-82-1 (±)-(3R*,4S*)-2-Oxo-4-phenyl-3-pyrollidinecarboxylicacid2-[1-(3-bromophenyl)ethylidene]hydrazide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1051487-82-1.gif)
CAS RN: 1051487-82-1
(±)-(3R*,4S*)-2-Oxo-4-phenyl-3-pyrollidinecarboxylicacid2-[1-(3-bromophenyl)ethylidene]hydrazide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251021 | 100ug | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1051487-82-1
- Purity/Analytical Methods: >99.0%
1051487-82-1 / (3R,4S)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
AG-690/36599003 | N'-(1-(3-Bromophenyl)ethylidene)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide | N'-[1-(3-bromophenyl)ethylidene]-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide
Basic Information
CAS
1051487-82-1
Multi CAS
Yes
Molecular Formula
C19H18BrN3O2
Molecular Weight
400.300000
Exact Mass
399.058240
SMILES
C/C(=N\NC(=O)[C@@H]1[C@H](CNC1=O)C2=CC=CC=C2)/C3=CC(=CC=C3)Br
InChI
InChI=1S/C19H18BrN3O2/c1-12(14-8-5-9-15(20)10-14)22-23-19(25)17-16(11-21-18(17)24)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,24)(H,23,25)/b22-12+/t16-,17-/m1/s1
InChIKey
RQKXQCSEZPQBNZ-CBCLUANDSA-N
Synonyms
AG-690/36599003
N'-(1-(3-Bromophenyl)ethylidene)-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
N'-[1-(3-bromophenyl)ethylidene]-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
100.18
TPSA
70.56
LogP / Solubility
WLOGP
2.82
MLOGP
2.5
XLogP3
3.6
Consensus LogP
2.97
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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