CAS RN: 494224-44-1
tert-butyl(4-(3-(dimethoxyphosphoryl)-2-oxopropyl)phenyl)carbamate
- Product code: SSC-155687
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
494224-44-1 / tert-butyl N-[4-(3-dimethoxyphosphoryl-2-oxopropyl)phenyl]carbamate
Basic Information
CAS
494224-44-1
Multi CAS
No
Molecular Formula
C16H24NO6P
Molecular Weight
357.340000
Exact Mass
357.134124
InChI
InChI=1S/C16H24NO6P/c1-16(2,3)23-15(19)17-13-8-6-12(7-9-13)10-14(18)11-24(20,21-4)22-5/h6-9H,10-11H2,1-5H3,(H,17,19)
InChIKey
ZALILTZJEZWNEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
91.5
TPSA
90.93
LogP / Solubility
WLOGP
3.63
MLOGP
3.21
XLogP3
1.4
Consensus LogP
2.75
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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