DIETHYL 2-ANILINOMALONATE

【Name】

Propanedioic acid,2-(phenylamino)-, 1,3-diethyl ester

【Iupac name】

diethyl 2-anilinopropanedioate

【CAS Registry number】

6414-58-0

【Synonyms】

Malonicacid, anilino-, diethyl ester (6CI,7CI,8CI)
Propanedioic acid, (phenylamino)-,diethyl ester (9CI)
(Phenylamino)malonic acid diethyl ester
Diethyl2-(phenylamino)malonate
Diethyl anilinomalonate
NSC 174010

【Molecular Formula】

C13H17 N O4 (Products with the same molecular formula)

【Molecular Weight】

251.27838

【Inchi】

InChI=1/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

【Canonical SMILES】

CCOC(=O)C(C(=O)OCC)NC1=CC=CC=C1

【Density】

1.167g/cm³

【Boiling Point】

340.6°C at 760 mmHg

【Refractive Index】

1.536

【Flash Point】

159.8°C

【Computed Properties】

Molecular Weight:251.27838 [g/mol]
Molecular Formula:C₁₃H₁₇NO₄
XLogP3-AA:2.7
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:8
Exact Mass:251.115758
MonoIsotopic Mass:251.115758
Topological Polar Surface Area:64.6
Heavy Atom Count:18
Formal Charge:0
Complexity:256
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:43

【HazardClass】

IRRITANT