1-Methyl 5-amino-1,3-benzenedicarboxylate

C9H9NO4CAS 28179-47-7195.17 g/mol

Open in Covalent MOL file
OONH2OOH
Carboxylic acidEsterPrimary amine

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
logP
0.75Crippen estimate
Polar surface area
89.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
28179-47-7
SMILES
COC(=O)c1cc(N)cc(C(=O)O)c1
InChIKey
QGGKQIDRZUUHAR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,10H2,1H3,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1,3-Benzenedicarboxylic acid, 5-amino-, 1-methyl ester
  • Isophthalic acid, 5-amino-, monomethyl ester
  • 1,3-Benzenedicarboxylic acid, 5-amino-, monomethyl ester
  • 3-Amino-5-methoxycarbonylbenzoic acid
  • 3-Carbomethoxy-5-aminobenzoic acid
  • 5-Aminobenzene-1,3-dicarboxylic acid monomethyl ester
  • Monomethyl 5-aminoisophthalate
  • 3-Amino-5-(methoxycarbonyl)benzoic acid

Work with 1-Methyl 5-amino-1,3-benzenedicarboxylate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Aminoisophthalic acid dimethyl ester99-27-477 % similar 3,5-Dicarboxyaniline99-31-068 % similar Methyl 3-amino-5-hydroxybenzoate67973-80-265 % similar 3,5-Diaminobenzoic acid535-87-563 % similar Mono-methyl isophthalate1877-71-062 % similar 3-Amino-5-fluorobenzoic acid methyl ester884497-46-561 % similar Monomethyl terephthalate1679-64-760 % similar (3-Amino-5-(methoxycarbonyl)phenyl)boronic acid380430-56-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5

Elsewhere

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