![CAS 1251015-03-8 Cis-Tert-Butyl8-Fluoro-3,4,4A,5-Tetrahydro-1H-Pyrido[4,3-B]Indole-2(9Bh)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251015-03-8.gif)
CAS RN: 1251015-03-8
Cis-Tert-Butyl8-Fluoro-3,4,4A,5-Tetrahydro-1H-Pyrido[4,3-B]Indole-2(9Bh)-Carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260104 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251015-03-8
- Purity/Analytical Methods: >99.0%
1251015-03-8 / tert-butyl (4aS,9bR)-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
Basic Information
CAS
1251015-03-8
Multi CAS
No
Molecular Formula
C16H21FN2O2
Molecular Weight
292.350000
Exact Mass
292.158706
SMILES
CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)C3=C(N2)C=CC(=C3)F
InChI
InChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-7-6-14-12(9-19)11-8-10(17)4-5-13(11)18-14/h4-5,8,12,14,18H,6-7,9H2,1-3H3/t12-,14-/m0/s1
InChIKey
HBXJRJXMRBLFIQ-JSGCOSHPSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.98
TPSA
41.57
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
2.9
Consensus LogP
3.06
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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