Methyl 3,4-diaminobenzoate

C₈H₁₀N₂O₂CAS 36692-49-6166.18 g/mol

Open in Covalent MOL file

Ester Primary 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 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed87.2% of notifiers
H315 Causes skin irritation17% of notifiers
H319 Causes serious eye irritation14.9% of notifiers
H335 May cause respiratory irritation12.8% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

36692-49-6

SMILES

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

InChIKey

IOPLHGOSNCJOOO-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3

Weigh it out

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

Names and synonyms

1 names

3,5-Diamino-2-methylbenzoic acid

Work with Methyl 3,4-diaminobenzoate

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-aminoterephthalate5372-81-677 % similar Methyl 4-amino-3-methylbenzoate18595-14-773 % similar Methyl 3-amino-4-methylbenzoate18595-18-173 % similar Methyl 3-amino-4-methoxybenzoate24812-90-673 % similar Methyl 4-amino-3-methoxybenzoate41608-64-473 % similar Methyl 4-amino-3-bromobenzoate106896-49-571 % similar Methyl-4-amino-3-fluorobenzoate185629-32-771 % similar Methyl 4-amino-3-iodobenzoate19718-49-171 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N,N-Dimethyl-4-nitroaniline100-23-2 2,3-Diaminobenzoic acid methyl ester107582-20-7 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

Elsewhere

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