![CAS 1419101-25-9 5-Cbz-5-azaspiro[2.4]heptane-1-Methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1419101-25-9.gif)
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1419101-25-9 / benzyl 2-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate
Basic Information
CAS
1419101-25-9
Multi CAS
No
Molecular Formula
C15H19NO3
Molecular Weight
261.320000
Exact Mass
261.136493
SMILES
C1CN(CC12CC2CO)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C15H19NO3/c17-9-13-8-15(13)6-7-16(11-15)14(18)19-10-12-4-2-1-3-5-12/h1-5,13,17H,6-11H2
InChIKey
VTWDFSIRGHNERT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.44
TPSA
49.77
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
1.6
Consensus LogP
1.81
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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