2-Aminoterephthalic acid

C₈H₇NO₄CAS 10312-55-7181.15 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₇NO₄
Molar mass: 181.15 g/mol
Exact mass: 181.0375 Da
logP: 0.67Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 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

10312-55-7

SMILES

C1=CC(=C(C=C1C(=O)O)N)C(=O)O

InChIKey

GPNNOCMCNFXRAO-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)

Weigh it out

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

Work with 2-Aminoterephthalic 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

3,4-Diaminobenzoic acid619-05-675 % similar 2,2'-Diamino-[1,1'-biphenyl]-4,4'-dicarboxylic acid41738-56-172 % similar 3-Amino-4-chlorobenzoic acid2840-28-071 % similar 3,3'-Diamino-[1,1'-biphenyl]-4,4'-dicarboxylic acid1799740-97-869 % similar Trimellitic acid528-44-968 % similar 3-Amino-4-hydroxybenzoic acid1571-72-868 % similar 1-Methyl 2-aminoterephthalate60728-41-866 % similar 3-Amino-4-fluorobenzoic acid2365-85-766 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Nitrophenyl)acetic acid104-03-0 2-Methyl-6-nitrobenzoic acid13506-76-8 2-Methoxy-4-nitrobenzaldehyde136507-15-8 1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-6 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-7 5-(Methoxycarbonyl)pyridine-2-carboxylic acid17874-79-2 3-Nitrophenylacetic acid1877-73-2 2-Methyl-3-nitrobenzoic acid1975-50-4

Elsewhere

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