CAS RN: 847728-90-9
(S)-4-(1-Boc-amino-ethyl)-benzoic acid methyl 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.20250513 | 100mg / 250mg / 1g | Out of stock | 2 business days | Inquiry |
- Product code: starshine_CAS847728-90-9
- Purity/Analytical Methods: >99.0%
847728-90-9 / methyl 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
Basic Information
CAS
847728-90-9
Multi CAS
Yes
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
InChI
InChI=1S/C15H21NO4/c1-10(16-14(18)20-15(2,3)4)11-6-8-12(9-7-11)13(17)19-5/h6-10H,1-5H3,(H,16,18)/t10-/m0/s1
InChIKey
LFNXGVQOIUBOOG-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.57
TPSA
64.63
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
2.7
Consensus LogP
2.82
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-2.25
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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