CAS RN: 10268-27-6
1-(4-CHLOROPHENYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE
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.20260117 | 100mg / 250mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS10268-27-6
- Purity/Analytical Methods: >99.0%
10268-27-6 / 1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride | AKOS004117292
Basic Information
CAS
10268-27-6
Multi CAS
Yes
Molecular Formula
C17H19Cl2NO2
Molecular Weight
340.200000
Exact Mass
339.079284
SMILES
COC1=C(C=C2C(NCCC2=C1)C3=CC=C(C=C3)Cl)OC.Cl
InChI
InChI=1S/C17H18ClNO2.ClH/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11;/h3-6,9-10,17,19H,7-8H2,1-2H3;1H
InChIKey
IDFYITZZJQASAB-UHFFFAOYSA-N
Synonyms
1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium;chloride
AKOS004117292
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.8
TPSA
30.49
LogP / Solubility
WLOGP
4.01
MLOGP
3.55
XLogP3
4.01
Consensus LogP
3.86
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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