CAS 10565-14-7 diethyl (2-nitrophenyl)malonate molecular structure

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CAS RN: 10565-14-7

diethyl (2-nitrophenyl)malonate

Product code: SSC-007366

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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 10565-14-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥95%	0 Out of Stock	Hong Kong	Inquiry

10565-14-7 / diethyl 2-(2-nitrophenyl)propanedioate

Propanedioic acid, 2-(2-nitrophenyl)-, 1,3-diethyl ester | RefChem:374475 | diethyl (2-nitrophenyl)malonate

Standard CAS: 10565-14-7 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10565-14-7

Multi CAS

Molecular Formula

C13H15NO6

Molecular Weight

281.260000

Exact Mass

281.089937

SMILES

CCOC(=O)C(C1=CC=CC=C1[N+](=O)[O-])C(=O)OCC

InChI

InChI=1S/C13H15NO6/c1-3-19-12(15)11(13(16)20-4-2)9-7-5-6-8-10(9)14(17)18/h5-8,11H,3-4H2,1-2H3

InChIKey

ZOUAMWVPTIVCRF-UHFFFAOYSA-N

Synonyms

Propanedioic acid, 2-(2-nitrophenyl)-, 1,3-diethyl ester RefChem:374475 diethyl (2-nitrophenyl)malonate 1,3-diethyl 2-(2-nitrophenyl)propanedioate diethyl 2-(2-nitrophenyl)malonate

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.38

Rotatable bonds

H-bond acceptors

Molar refractivity

69.1

TPSA

95.74

LogP / Solubility

WLOGP

1.8

MLOGP

1.6

XLogP3

2.4

Consensus LogP

1.93

Log S (ESOL)

-2.55

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.17

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.71

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.15

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501