dimethyl 4-aminobenzene-1,2-dicarboxylate 51832-31-6

Details:

Identification and Related Records
【Name】
1,2-Benzenedicarboxylicacid, 4-amino-, 1,2-dimethyl ester
【Iupac name】
dimethyl 4-aminobenzene-1,2-dicarboxylate
【CAS Registry number】
51832-31-6
【Synonyms】
1,2-Benzenedicarboxylicacid, 4-amino-, dimethyl ester (9CI)
Phthalic acid, 4-amino-, dimethyl ester(6CI,7CI)
4-Amino-1,2-benzenedicarboxylic acid dimethyl ester
Dimethyl4-aminophthalate
Dimethyl 5-amino-1,2-benzenedicarboxylate
Methyl2-methoxycarbonyl-4-aminobenzoate
NSC 41699
【EINECS(EC#)】
257-460-2
【Molecular Formula】
C10H11 N O4 (Products with the same molecular formula)
【Molecular Weight】
209.19864
【Inchi】
InChI=1/C10H11NO4/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5H,11H2,1-2H3
【Canonical SMILES】
COC(=O)C1=C(C=C(C=C1)N)C(=O)OC
【MOL File】
51832-31-6.mol
Chemical and Physical Properties
【Density】
1.248g/cm3
【Boiling Point】
347.8°C at 760 mmHg
【Refractive Index】
1.558
【Flash Point】
174.5°C
【Computed Properties】
Molecular Weight:209.19864 [g/mol]
Molecular Formula:C10H11NO4
XLogP3:2
H-Bond Donor:1
H-Bond Acceptor:5
Rotatable Bond Count:4
Tautomer Count:3
Exact Mass:209.068808
MonoIsotopic Mass:209.068808
Topological Polar Surface Area:78.6
Heavy Atom Count:15
Formal Charge:0
Complexity:254
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 Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:12