CAS RN: 898404-71-2
3-(Boc-aMino)-3-(4-chlorophenyl)-N-hydroxypropanaMide
- Product code: SSC-201930
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 | Beijing | Inquiry |
898404-71-2 / tert-butyl N-[1-(4-chlorophenyl)-3-(hydroxyamino)-3-oxopropyl]carbamate
Basic Information
CAS
898404-71-2
Multi CAS
No
Molecular Formula
C14H19CLN2O4
Molecular Weight
314.760000
Exact Mass
314.103335
InChI
InChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(19)16-11(8-12(18)17-20)9-4-6-10(15)7-5-9/h4-7,11,20H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
BBSBZZOMENOXHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
78.11
TPSA
87.66
LogP / Solubility
WLOGP
2.8
MLOGP
2.48
XLogP3
1.8
Consensus LogP
2.36
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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
No
Log Kp (skin permeation)
-2.65
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
3
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