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CAS 57699-27-1 Methyl 2-(4-nitrophenyl)-2-oxoacetate molecular structure lightbox
CAS RN: 57699-27-1

Methyl 2-(4-nitrophenyl)-2-oxoacetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250805 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-165878
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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 57699-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

57699-27-1 / methyl 2-(4-nitrophenyl)-2-oxoacetate

Standard CAS: 57699-27-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57699-27-1
Multi CAS
Yes
Molecular Formula
C9H7NO5
Molecular Weight
209.160000
Exact Mass
209.032422
InChI
InChI=1S/C9H7NO5/c1-15-9(12)8(11)6-2-4-7(5-3-6)10(13)14/h2-5H,1H3
InChIKey
KCJNETLTNKSVGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
49.44
TPSA
86.51

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
1.5
Consensus LogP
1.1
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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