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 | Beijing | Inquiry |
226710-78-7 / tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
Basic Information
CAS
226710-78-7
Multi CAS
No
Molecular Formula
C14H19NO2
Molecular Weight
233.310000
Exact Mass
233.141579
SMILES
CC1=CC2=C(C=C1)N(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H19NO2/c1-10-5-6-12-11(9-10)7-8-15(12)13(16)17-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKey
KFNYRMQJBZAWLH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.46
TPSA
29.54
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
L-Hexanoylcarnitine
- CAS RN: 22671-29-0
- Product Code: starshine_CAS22671-29-0
- Purity/Analytical method: >99.0%
-
-
-
-
-
