1-Methyl 2-aminoterephthalate

C9H9NO4CAS 60728-41-8195.17 g/mol

Open in Covalent MOL file
OOOOHH2N
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 42 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
60728-41-8
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)O)N
InChIKey
QKOKLMFCKLEFDV-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

1 names
  • 3-Amino-4-(methoxycarbonyl)benzoic acid

Work with 1-Methyl 2-aminoterephthalate

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

Dimethyl 3-aminoterephthalate5372-81-674 % similar 2-Aminoterephthalic acid10312-55-766 % similar 3-Amino-4-methoxybenzoic acid2840-26-862 % similar Monomethyl terephthalate1679-64-761 % similar Methyl hydrogen 2-nitroterephthalate35092-89-860 % similar Mono-methyl isophthalate1877-71-059 % similar 3,4-Diaminobenzoic acid619-05-658 % similar Methyl 3,4-diaminobenzoate36692-49-658 % 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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