CAS RN: 169749-89-7
“4H-Quinolizine-3-carboxylic acid, 8-chloro-1-cyclopropyl-7-fluoro-9-Methyl-4-oxo-, ethyl ester”
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260118 | 50mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS169749-89-7
- Purity/Analytical Methods: >99.0%
169749-89-7 / ethyl 8-chloro-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
Basic Information
CAS
169749-89-7
Multi CAS
No
Molecular Formula
C16H15ClFNO3
Molecular Weight
323.740000
Exact Mass
323.072449
SMILES
CCOC(=O)C1=CC(=C2C(=C(C(=CN2C1=O)F)Cl)C)C3CC3
InChI
InChI=1S/C16H15ClFNO3/c1-3-22-16(21)11-6-10(9-4-5-9)14-8(2)13(17)12(18)7-19(14)15(11)20/h6-7,9H,3-5H2,1-2H3
InChIKey
CZWOEPIYDWRSSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
81.3
TPSA
47.78
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
2.3
Consensus LogP
2.93
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
3-(N-TERT-BUTOXYCARBONYL-N-METHYLAMINO)PYRROLIDINE
- CAS RN: 169750-01-0
- Product Code: SSC-074338
-
-
1-Benzyl-4-trifluoromethyl-pyrrolidine-3-carboxylic acid
- CAS RN: 169750-31-6
- Product Code: SSC-074340
-
Carbamic acid, [(3R,4S)-4-fluoro-3-pyrrolidinyl]-, 1,1-dimethylethyl ester, rel-
- CAS RN: 169750-42-9
- Product Code: SSC-074341
-
4-Hydroxy-4-methylpiperidine-1-carboxylic acid benzyl ester
- CAS RN: 169750-57-6
- Product Code: SSC-074342
-
![CAS 169750-42-9 Carbamic acid, [(3R,4S)-4-fluoro-3-pyrrolidinyl]-, 1,1-dimethylethyl ester, rel- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/169750-42-9.gif)
