CAS RN: 171596-29-5
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10 package records10 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251030 | 250mg / 1g / 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Guangdong, Hebei | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250929 | 100g | In stock | Inquiry | |
| Batchno.20260207 | 100mg | In stock | Inquiry | |
| Batchno.20260218 | 1g | In stock | Inquiry | |
| Batchno.20250625 | 250mg | In stock | Inquiry | |
| Batchno.20250310 | 25g | In stock | Inquiry | |
| Batchno.20251022 | 500mg | In stock | Inquiry | |
| Batchno.20250608 | 50mg | In stock | Inquiry | |
| Batchno.20260222 | 5g | In stock | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250713 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS171596-29-5
- Purity/Analytical Methods: >99.0%
171596-29-5 / (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Basic Information
CAS
171596-29-5
Multi CAS
No
Molecular Formula
C22H19N3O4
Molecular Weight
389.400000
Exact Mass
389.137556
SMILES
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
InChI
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
InChIKey
WOXKDUGGOYFFRN-IIBYNOLFSA-N
Physical Properties
Melting Point
301-302 °C
301 - 302 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
104.68
TPSA
74.87
LogP / Solubility
WLOGP
2.21
MLOGP
1.97
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
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
No
Log Kp (skin permeation)
-3.53
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
5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (54.8%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (53.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (92.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (92.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (53.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![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)
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![CAS 171596-43-3 (1S,3S)-1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171596-43-3.gif)
