CAS RN: 916213-93-9
tert – butyl (3 – cyanobenzyl)carbaMate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251102 | 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS916213-93-9
- Purity/Analytical Methods: >99.0%
916213-93-9 / tert-butyl N-[(3-cyanophenyl)methyl]carbamate
Basic Information
CAS
916213-93-9
Multi CAS
No
Molecular Formula
C13H16N2O2
Molecular Weight
232.280000
Exact Mass
232.121178
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3,(H,15,16)
InChIKey
NPPAYBVYRFLZMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.23
TPSA
62.12
LogP / Solubility
WLOGP
2.58
MLOGP
2.28
XLogP3
2.1
Consensus LogP
2.32
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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