CAS RN: 130406-36-9
(S)-(2-Amino-1-phenyl-ethyl)-carbamic acid benzyl ester
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.20260601 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS130406-36-9
- Purity/Analytical Methods: >99.0%
130406-36-9 / benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
Basic Information
CAS
130406-36-9
Multi CAS
No
Molecular Formula
C16H18N2O2
Molecular Weight
270.330000
Exact Mass
270.136828
SMILES
C1=CC=C(C=C1)COC(=O)N[C@H](CN)C2=CC=CC=C2
InChI
InChI=1S/C16H18N2O2/c17-11-15(14-9-5-2-6-10-14)18-16(19)20-12-13-7-3-1-4-8-13/h1-10,15H,11-12,17H2,(H,18,19)/t15-/m1/s1
InChIKey
KJUKXDDEPPBPSY-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78
TPSA
64.35
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
2
Consensus LogP
2.31
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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