2-Amino-3-(methoxycarbonyl)benzoic acid

C₉H₉NO₄CAS 253120-47-7195.17 g/mol

Open in Covalent MOL file

Carboxylic acid Ester Primary 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 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

253120-47-7

SMILES

COC(=O)C1=CC=CC(=C1N)C(=O)O

InChIKey

UXQCFHRNRAGKOY-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/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

Methyl 2-amino-3-carboxybenzoate

Work with 2-Amino-3-(methoxycarbonyl)benzoic acid

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

Monomethyl phthalate4376-18-571 % similar 2,3-Diaminobenzoic acid methyl ester107582-20-764 % similar 2-Amino-3-methoxybenzoic acid3177-80-863 % similar 2-Carbomethoxy-6-methylaniline22223-49-062 % similar Methyl 2-amino-3-chlorobenzoate77820-58-762 % similar Methyl 2-amino-3-methoxybenzoate5121-34-661 % similar 2-Amino-3-iodobenzoic acid20776-55-059 % similar 2-Amino-3-methylbenzoic acid4389-45-159 % 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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