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CAS 303120-71-0 Diethyl 2-(((4-(Methoxycarbonyl)Phenyl)Amino)Methylene)Malonate molecular structure lightbox
CAS RN: 303120-71-0

Diethyl 2-(((4-(Methoxycarbonyl)Phenyl)Amino)Methylene)Malonate

  • Product code: SSC-134394
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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 303120-71-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

303120-71-0 / diethyl 2-[(4-methoxycarbonylanilino)methylidene]propanedioate

Standard CAS: 303120-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
303120-71-0
Multi CAS
No
Molecular Formula
C16H19NO6
Molecular Weight
321.320000
Exact Mass
321.121237
InChI
InChI=1S/C16H19NO6/c1-4-22-15(19)13(16(20)23-5-2)10-17-12-8-6-11(7-9-12)14(18)21-3/h6-10,17H,4-5H2,1-3H3
InChIKey
XTZMRDZABAIYTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
82.75
TPSA
90.93

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
3.1
Consensus LogP
2.23
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-3.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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