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CAS 6960-47-0 Propanedioic acid,2-(acetylamino)-2-[(2-nitrophenyl)methyl]-, 1,3-diethyl ester molecular structure lightbox
CAS RN: 6960-47-0

Propanedioic acid,2-(acetylamino)-2-[(2-nitrophenyl)methyl]-, 1,3-diethyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 10mg / 50mg / 250mg Confirm by inquiry Shandong Inquiry
  • Product code: SSC-179318
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 6960-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

6960-47-0 / diethyl 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioate

Standard CAS: 6960-47-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6960-47-0
Multi CAS
Yes
Molecular Formula
C16H20N2O7
Molecular Weight
352.340000
Exact Mass
352.127051
InChI
InChI=1S/C16H20N2O7/c1-4-24-14(20)16(17-11(3)19,15(21)25-5-2)10-12-8-6-7-9-13(12)18(22)23/h6-9H,4-5,10H2,1-3H3,(H,17,19)
InChIKey
YITKHGMBUGYMPM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
86.61
TPSA
124.84

LogP / Solubility

WLOGP
1.14
MLOGP
1.02
XLogP3
1.9
Consensus LogP
1.35
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-4.06

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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