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CAS 400878-23-1 3-METHOXY-3-OXO-1-PROPENYL 4-AMINOBENZENECARBOXYLATE molecular structure lightbox
CAS RN: 400878-23-1

3-METHOXY-3-OXO-1-PROPENYL 4-AMINOBENZENECARBOXYLATE

  • Product code: SSC-148047
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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 400878-23-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

400878-23-1 / (3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate

Standard CAS: 400878-23-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400878-23-1
Multi CAS
Yes
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
InChI
InChI=1S/C11H11NO4/c1-15-10(13)6-7-16-11(14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3/b7-6+
InChIKey
MIHJXRPOCKDWIE-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
57.43
TPSA
78.62

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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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