![CAS 149968-11-6 METHYL 2-(3-{(E)-3-[2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL}-3-OXOPROPYL)BENZOATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/149968-11-6.gif)
CAS RN: 149968-11-6
METHYL 2-(3-{(E)-3-[2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL}-3-OXOPROPYL)BENZOATE
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260122 | 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS149968-11-6
- Purity/Analytical Methods: >99.0%
149968-11-6 / methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
Basic Information
CAS
149968-11-6
Multi CAS
No
Molecular Formula
C28H22ClNO3
Molecular Weight
455.900000
Exact Mass
455.128821
SMILES
COC(=O)C1=CC=CC=C1CCC(=O)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3
InChI
InChI=1S/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+
InChIKey
INXATVZSQVIIHJ-NTEUORMPSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.11
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
132.56
TPSA
56.26
LogP / Solubility
WLOGP
6.66
MLOGP
5.89
XLogP3
6.5
Consensus LogP
6.35
Log S (ESOL)
-6.89
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501
Customers Also Viewed
-
Elisartan
- CAS RN: 149968-26-3
- Product Code: starshine_CAS149968-26-3
- Purity/Analytical method: >99.0%
-
2-Butyl-4-chloro-1H-iMidazole-5-carboxylic acid
- CAS RN: 149968-28-5
- Product Code: SSC-059916
-
-
1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
- CAS RN: 149978-42-7
- Product Code: SSC-059928
-
2-Methyl-5-trifluoroMethyl-2H-pyrazol-3-ylaMine
- CAS RN: 149978-43-8
- Product Code: SSC-059929
-
5-Amino-1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-1H-pyrazole-4-carbonitrile
- CAS RN: 149978-57-4
- Product Code: SSC-059930
![CAS 149978-57-4 5-Amino-1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-1H-pyrazole-4-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/149978-57-4.gif)