![CAS 1197377-31-3 1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1197377-31-3.gif)
CAS RN: 1197377-31-3
1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260107 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260511 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20250611 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20260129 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20260131 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1197377-31-3
- Purity/Analytical Methods: >99.0%
1197377-31-3 / 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione
1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione | DTXSID001035729 | RefChem:428905
Basic Information
CAS
1197377-31-3
Multi CAS
No
Molecular Formula
C16H15ClN2O3
Molecular Weight
318.750000
Exact Mass
318.077120
SMILES
C1CC(=O)N(C1=O)C(C(CC2=CC3=C(C=C2)N=CC=C3)Cl)O
InChI
InChI=1S/C16H15ClN2O3/c17-12(16(22)19-14(20)5-6-15(19)21)9-10-3-4-13-11(8-10)2-1-7-18-13/h1-4,7-8,12,16,22H,5-6,9H2
InChIKey
FUPWOFWDARMISK-UHFFFAOYSA-N
Synonyms
1-[2-Chloro-1-hydroxy-3-(6-quinolinyl)propyl]-2,5-pyrrolidinedione
DTXSID001035729
RefChem:428905
DTXCID701520024
1-(2-Chloro-1-hydroxy-3-(quinolin-6-yl)propyl)pyrrolidine-2,5-dione
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.18
TPSA
70.5
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
2.1
Consensus LogP
1.86
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (10%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (90%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (10%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
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