CAS RN: 157311-42-7
Ethyl 4-(((tert-butoxycarbonyl)amino)methyl)benzoate
- Product code: SSC-066348
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 | Shenzhen | Inquiry |
157311-42-7 / ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
Basic Information
CAS
157311-42-7
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CCOC(=O)C1=CC=C(C=C1)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C15H21NO4/c1-5-19-13(17)12-8-6-11(7-9-12)10-16-14(18)20-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,16,18)
InChIKey
ZHBYJFBKZGWAFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.47
TPSA
64.63
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.68
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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