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 | Shanghai | Inquiry |
3655-05-8 / (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
Basic Information
CAS
3655-05-8
Multi CAS
Yes
Molecular Formula
C13H16N2O6
Molecular Weight
296.280000
Exact Mass
296.100836
InChI
InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-8-11(16)20-10-6-4-9(5-7-10)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
InChIKey
YQLQFFHXBLDWLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
72.97
TPSA
107.77
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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