chempirical

5-Aminoisophthalic acid dimethyl ester

C10H11NO4CAS 99-27-4209.20 g/mol

Open in Covalent MOL file
OONH2OO
EsterPrimary amine

Properties

Molecular formula
C10H11NO4
Molar mass
209.20 g/mol
Exact mass
209.0688 Da
Melting point
176–178 °C
Boiling point
178–180 °C
logP
0.84Crippen estimate
Polar surface area
78.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
99-27-4
SMILES
COC(=O)c1cc(N)cc(C(=O)OC)c1
InChIKey
DEKPYXUDJRABNK-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3

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Names and synonyms

13 names · show all
  • 1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester
  • Isophthalic acid, 5-amino-, dimethyl ester
  • 1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester
  • 3,5-Dicarbomethoxyaniline
  • Dimethyl 5-aminoisophthalate
  • Dimethyl 5-aminobenzene-1,3-dicarboxylate
  • 5-Aminobenzene-1,3-dicarboxylic acid dimethyl ester
  • Methyl 5-amino-3-(methoxycarbonyl)benzoate
  • NSC 34721
  • 3,5-Dimethoxycarbonylaniline
  • 3,5-Bis(methoxycarbonyl)aniline
  • 5-Aminoisophthalic acid methyl ester
  • 1,3-Dimethyl 5-aminobenzene-1,3-dicarboxylate

Work with 5-Aminoisophthalic acid dimethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Methyl 5-amino-1,3-benzenedicarboxylate28179-47-777 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-475 % similar 3-Amino-5-fluorobenzoic acid methyl ester884497-46-574 % similar Methyl 3-aminobenzoate4518-10-968 % similar 1-Methyl 3-amino-5-boronobenzoate380430-56-868 % similar Methyl 4-aminobenzoate619-45-466 % similar Dimethyl 5-bromoisophthalate51760-21-562 % similar Dimethyl 5-hydroxyisophthalate13036-02-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,3-Dimethyl 5-methyl-2,3-pyridinedicarboxylate112110-16-4 N-Phenyliminodiacetic acid1137-73-1 Benzyloxycarbonylglycine1138-80-3 2-(4-Formyl-2-methoxyphenoxy)acetamide186685-89-2 Methyl 4-acetamido-2-hydroxybenzoate4093-28-1 (αR)-α-[(Methoxycarbonyl)amino]benzeneacetic acid50890-96-5 Dimethyl 3-aminoterephthalate5372-81-6 Ethyl p-nitrophenylacetate5445-26-1

Elsewhere

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