CAS RN: 100322-43-8
Tetrabenazine Dehydro Impurity
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250131 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS100322-43-8
- Purity/Analytical Methods: >99.0%
100322-43-8 / 9,10-dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
3-Isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-2H-pyrido[2,1-a]isoquinolin-2-one | 2H-Benzo[a]quinolizin-2-one,3,4,6,7-tetrahydro-9,10-dimethoxy-3-(2-methylpropyl)- | 1,11b-Dedihydrotetrabenazine
Basic Information
CAS
100322-43-8
Multi CAS
No
Molecular Formula
C19H25NO3
Molecular Weight
315.400000
Exact Mass
315.183444
SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2=CC1=O)OC)OC
InChI
InChI=1S/C19H25NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-10,12,14H,5-7,11H2,1-4H3
InChIKey
WKGNBYVLCQOPIG-UHFFFAOYSA-N
Synonyms
3-Isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-2H-pyrido[2,1-a]isoquinolin-2-one
2H-Benzo[a]quinolizin-2-one,3,4,6,7-tetrahydro-9,10-dimethoxy-3-(2-methylpropyl)-
1,11b-Dedihydrotetrabenazine
9,10-dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
Tetrabenazine Dehydro Impurity
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
90.75
TPSA
38.77
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.4
Consensus LogP
3.11
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
1-(5-hydroxyhexyl)-3,7-dimethyl-purine-2,6-dione
- CAS RN: 100324-81-0
- Product Code: starshine_CAS100324-81-0
- Purity/Analytical method: >99.0%
-
-
8-BENZYLOXY-5-(2-BROMOACETYL)-2-HYDROXYQUINOLINE
- CAS RN: 100331-89-3
- Product Code: SSC-000839
-
3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, (3R,4R)-
- CAS RN: 100332-12-5
- Product Code: starshine_CAS100332-12-5
- Purity/Analytical method: >99.0%
-
Paroxetine Impurity 5
- CAS RN: 100332-20-5
- Product Code: starshine_CAS100332-20-5
- Purity/Analytical method: >99.0%
-
