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CAS 3412-99-5 diethyl [(m-chloroanilino)methylene]malonate molecular structure lightbox
CAS RN: 3412-99-5

diethyl [(m-chloroanilino)methylene]malonate

  • Product code: SSC-140356
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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 3412-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

3412-99-5 / diethyl 2-[(3-chloroanilino)methylidene]propanedioate

Standard CAS: 3412-99-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3412-99-5
Multi CAS
Yes
Molecular Formula
C14H16CLNO4
Molecular Weight
297.730000
Exact Mass
297.076786
InChI
InChI=1S/C14H16ClNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3
InChIKey
BPRVACYIWCWMTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.42
TPSA
64.63

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
3.9
Consensus LogP
3.03
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly 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)
-2.58

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
1.5

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