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CAS 6414-58-0 Diethyl 2-(phenylamino)malonate molecular structure lightbox
CAS RN: 6414-58-0

Diethyl 2-(phenylamino)malonate

  • Product code: SSC-173901
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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 6414-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

6414-58-0 / diethyl 2-anilinopropanedioate

Standard CAS: 6414-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6414-58-0
Multi CAS
No
Molecular Formula
C13H17NO4
Molecular Weight
251.280000
Exact Mass
251.115758
InChI
InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9,11,14H,3-4H2,1-2H3
InChIKey
RUEYBBPBTGHLNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.12
TPSA
64.63

LogP / Solubility

WLOGP
1.59
MLOGP
1.41
XLogP3
2.7
Consensus LogP
1.9
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

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

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