CAS RN: 936829-23-1
3-AMINO-2,3-DIHYDRO-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- Product code: SSC-208058
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 |
936829-23-1 / tert-butyl 3-amino-2,3-dihydroindole-1-carboxylate
Basic Information
CAS
936829-23-1
Multi CAS
Yes
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
InChI
InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15/h4-7,10H,8,14H2,1-3H3
InChIKey
ZYMMFTVNDRHTLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.95
TPSA
55.56
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
1.3
Consensus LogP
1.96
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
