2,3-Diaminobenzoic acid methyl ester

C8H10N2O2CAS 107582-20-7166.18 g/mol

Open in Covalent MOL file
OONH2H2N
EsterPrimary amine

Properties

Molecular formula
C8H10N2O2
Molar mass
166.18 g/mol
Exact mass
166.0742 Da
logP
0.64Crippen estimate
Polar surface area
78.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
107582-20-7
SMILES
COC(=O)C1=C(C(=CC=C1)N)N
InChIKey
BLJHLOLVEXWHFS-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,9-10H2,1H3

Weigh it out

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Names and synonyms

1 names
  • Methyl 2,3-diaminobenzoate

Work with 2,3-Diaminobenzoic acid methyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl 3-aminobenzene-1,2-dicarboxylate34529-06-175 % similar Methyl anthranilate134-20-374 % similar Methyl 3-amino-2-methylbenzoate18583-89-673 % similar Methyl 3-amino-2-fluorobenzoate1195768-18-371 % similar Methyl 2-amino-3-methoxybenzoate5121-34-671 % similar 2-Carbomethoxy-6-methylaniline22223-49-068 % similar Methyl 2-amino-3-chlorobenzoate77820-58-768 % similar 2-Amino-3-(methoxycarbonyl)benzoic acid253120-47-764 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N,N-Dimethyl-4-nitroaniline100-23-2 Ethyl 2-aminopyridine-3-carboxylate13362-26-0 Ethyl 2-aminopyridine-4-carboxylate13362-30-6 Ethyl 3-aminoisonicotinate14208-83-4 2,4-Dimethyl-6-nitroaniline1635-84-3 Beta-(2-pyridyl)-dl-alanine17407-39-5 3-Amino-4-methoxybenzamide17481-27-5 Methyl 2-(6-aminopyridin-3-yl)acetate174891-02-2

Elsewhere

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