![CAS 300715-96-2 1,3,4,5-TETRAHYDRO-PYRIDO[4,3-B]INDOLE-2,8-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/300715-96-2.gif)
CAS RN: 300715-96-2
1,3,4,5-TETRAHYDRO-PYRIDO[4,3-B]INDOLE-2,8-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER
- Product code: SSC-133694
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
300715-96-2 / 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
Basic Information
CAS
300715-96-2
Multi CAS
No
Molecular Formula
C17H20N2O4
Molecular Weight
316.350000
Exact Mass
316.142307
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-7-6-14-12(9-19)11-8-10(15(20)21)4-5-13(11)18-14/h4-5,8,18H,6-7,9H2,1-3H3,(H,20,21)
InChIKey
LCLGLPDRQJBJET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.61
TPSA
82.63
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
2.3
Consensus LogP
2.75
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
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
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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