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CAS 54494-74-5 DIMETHYL 2-ANILINOBUT-2-ENEDIOATE molecular structure lightbox
CAS RN: 54494-74-5

DIMETHYL 2-ANILINOBUT-2-ENEDIOATE

  • Product code: SSC-162190
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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: 5g
  • 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 54494-74-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

54494-74-5 / dimethyl 2-anilinobut-2-enedioate

Standard CAS: 54494-74-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54494-74-5
Multi CAS
Yes
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
InChI
InChI=1S/C12H13NO4/c1-16-11(14)8-10(12(15)17-2)13-9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChIKey
LCHIHUQAZKSJRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.18
TPSA
64.63

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
2.5
Consensus LogP
1.67
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-3.21

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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