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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
252263-98-2 / tert-butyl N-[2-(3-cyanophenoxy)ethyl]carbamate
Basic Information
CAS
252263-98-2
Multi CAS
No
Molecular Formula
C14H18N2O3
Molecular Weight
262.300000
Exact Mass
262.131742
SMILES
CC(C)(C)OC(=O)NCCOC1=CC=CC(=C1)C#N
InChI
InChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-7-8-18-12-6-4-5-11(9-12)10-15/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKey
BDQLXOPZPOLOIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.89
TPSA
71.35
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 252336-82-6 8-(2-FLUORO-4-NITROPHENYL)-1,4-DIOXA-8-AZASPIRO[4.5]DECANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7845189.gif)