[email protected]
CAS 10565-16-9 DIETHYL 2-(4-CHLORO-2-NITROPHENYL)MALONATE molecular structure lightbox
CAS RN: 10565-16-9

DIETHYL 2-(4-CHLORO-2-NITROPHENYL)MALONATE

  • Product code: SSC-007367
GET A QUOTE
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
Request Bulk Quote

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 10565-16-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

10565-16-9 / diethyl 2-(4-chloro-2-nitrophenyl)propanedioate

Diethyl 2-(4-Chloro-2-nitrophenyl)malonate | MFCD06204600 | diethyl 2-(4-chloro-2-nitrophenyl)propanedioate

Standard CAS: 10565-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10565-16-9
Multi CAS
No
Molecular Formula
C13H14ClNO6
Molecular Weight
315.700000
Exact Mass
315.050965
SMILES
CCOC(=O)C(C1=C(C=C(C=C1)Cl)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C13H14ClNO6/c1-3-20-12(16)11(13(17)21-4-2)9-6-5-8(14)7-10(9)15(18)19/h5-7,11H,3-4H2,1-2H3
InChIKey
SLPUCKKOZVJCJW-UHFFFAOYSA-N
Synonyms
Diethyl 2-(4-Chloro-2-nitrophenyl)malonate MFCD06204600 diethyl 2-(4-chloro-2-nitrophenyl)propanedioate 4-CHLORO-2-NITROPHENYLMALONIC ACID DIETHYL ESTER diethyl 2-(4-chloro-2-nitro-phenyl)propanedioate

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
74.11
TPSA
95.74

LogP / Solubility

WLOGP
2.46
MLOGP
2.18
XLogP3
3
Consensus LogP
2.55
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

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

Customers Also Viewed

Get In Touch

Contact Us