![CAS 171596-41-1 (1R,3R)-METHYL-1,2,3,4-TETRAHYDRO-1-(3,4-METHYLENEDIOXYPHENYL)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171596-41-1.gif)
CAS RN: 171596-41-1
(1R,3R)-METHYL-1,2,3,4-TETRAHYDRO-1-(3,4-METHYLENEDIOXYPHENYL)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE
- Product code: SSC-075570
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
171596-41-1 / methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Basic Information
CAS
171596-41-1
Multi CAS
No
Molecular Formula
C20H18N2O4
Molecular Weight
350.400000
Exact Mass
350.126657
SMILES
COC(=O)[C@H]1CC2=C([C@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
InChI
InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m1/s1
InChIKey
LIPVUDSNGRJSQE-CRAIPNDOSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
95.35
TPSA
72.58
LogP / Solubility
WLOGP
2.67
MLOGP
2.37
XLogP3
3
Consensus LogP
2.68
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 171596-42-2 (1S,3R)-Methyl-1,2,3,4-tetrahydro-1-(3,4-Methylenedioxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171596-42-2.gif)
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