CAS RN: 528862-00-2
2,3-DIHYDRO-1H-INDOLE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-160026
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 |
528862-00-2 / 1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate
Basic Information
CAS
528862-00-2
Multi CAS
Yes
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16/h5-8,11H,9H2,1-4H3
InChIKey
PJQIZHLWDPQRLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
74.78
TPSA
55.84
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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