Dimethyl 3-aminoterephthalate

C₁₀H₁₁NO₄CAS 5372-81-6209.20 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₀H₁₁NO₄
Molar mass: 209.20 g/mol
Exact mass: 209.0688 Da
Melting point: 279–280 °C
logP: 0.84Crippen estimate
Polar surface area: 78.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation35.1% of notifiers
H319 Causes serious eye irritation35.1% of notifiers
H335 May cause respiratory irritation35.1% of notifiers
H411 Toxic to aquatic life with long lasting effects64.4% of notifiers

Aggregated from 174 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

5372-81-6

SMILES

COC(=O)c1ccc(C(=O)OC)c(N)c1

InChIKey

DSSKDXUDARIMTR-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3

Weigh it out

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

Names and synonyms

12 names

1,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl ester
Terephthalic acid, amino-, dimethyl ester
1,4-Benzenedicarboxylic acid, 2-amino-, dimethyl ester
Dimethyl 2-aminoterephthalate
2-Aminoterephthalic acid dimethyl ester
Dimethyl aminoterephthalate
Dimethyl 2-aminobenzene-1,4-dicarboxylate
Dimethyl o-aminoterephthalate
NSC 20561
Dimethyl 2-aminobenzene-1,4-dioate
Methyl 2-amino-4-carbomethoxybenzoate
1,4-Dimethyl 2-aminobenzene-1,4-dicarboxylate

Work with Dimethyl 3-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

Methyl 3,4-diaminobenzoate36692-49-677 % similar 1-Methyl 2-aminoterephthalate60728-41-874 % similar Trimethyl trimellitate2459-10-171 % similar Methyl 3-amino-4-methylbenzoate18595-18-171 % similar Methyl 3-amino-4-methoxybenzoate24812-90-671 % similar 3-Amino-4-fluorobenzoic acid methyl ester369-26-669 % similar Methyl 3-amino-4-chlorobenzoate40872-87-569 % similar Methyl 3-amino-4-iodobenzoate412947-54-769 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dimethyl 5-methyl-2,3-pyridinedicarboxylate112110-16-4 N-Phenyliminodiacetic acid1137-73-1 Benzyloxycarbonylglycine1138-80-3 Alpha-Methyl-4-carboxyphenylglycine146669-29-6 2-(4-Formyl-2-methoxyphenoxy)acetamide186685-89-2 2,4-Dimethoxy-omega-nitrostyrene1891-10-7 Dimethyl 3-aminobenzene-1,2-dicarboxylate34529-06-1 2,5-Dimethoxy-beta-nitrostyrene40276-11-7

Elsewhere

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