[email protected]
CAS 113216-88-9 HYDROQUININE 4-CHLOROBENZOATE molecular structure lightbox
CAS RN: 113216-88-9

HYDROQUININE 4-CHLOROBENZOATE

Product Availability

Choose a grade to view its available package options.

5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250810 100mg In stock Shanghai Inquiry
Batchno.20260609 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250708 1g In stock Shanghai Inquiry
Batchno.20250120 250mg In stock Shanghai Inquiry
Batchno.20250527 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS113216-88-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

113216-88-9 / [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate

SCHEMBL16234467 | (R)-[(2S,4S,5R)-5-ETHYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](6-METHOXYQUINOLIN-4-YL)METHYL 4-CHLOROBENZOATE

Standard CAS: 113216-88-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113216-88-9
Multi CAS
Yes
Molecular Formula
C27H29ClN2O3
Molecular Weight
465.000000
Exact Mass
464.186671
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H29ClN2O3/c1-3-17-16-30-13-11-19(17)14-25(30)26(33-27(31)18-4-6-20(28)7-5-18)22-10-12-29-24-9-8-21(32-2)15-23(22)24/h4-10,12,15,17,19,25-26H,3,11,13-14,16H2,1-2H3/t17-,19-,25-,26+/m0/s1
InChIKey
TXVNNFDXQZFMBQ-MFQNCIFPSA-N
Synonyms
SCHEMBL16234467 (R)-[(2S,4S,5R)-5-ETHYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](6-METHOXYQUINOLIN-4-YL)METHYL 4-CHLOROBENZOATE

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
129.77
TPSA
51.66

LogP / Solubility

WLOGP
5.92
MLOGP
5.24
XLogP3
5.9
Consensus LogP
5.69
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

Customers Also Viewed

Get In Touch

Contact Us