4-Aminophthalic acid

C8H7NO4CAS 5434-21-9181.15 g/mol

Open in Covalent MOL file
H2NOOHOOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
above 300 °C
logP
0.67Crippen estimate
Polar surface area
100.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
5434-21-9
SMILES
Nc1ccc(C(=O)O)c(C(=O)O)c1
InChIKey
OXSANYRLJHSQEP-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)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.

Names and synonyms

6 names
  • 1,2-Benzenedicarboxylic acid, 4-amino-
  • 4-Amino-1,2-benzenedicarboxylic acid
  • 4-Aminophthalate
  • Aniline-3,4-dicarboxylic acid
  • NSC 15742
  • 1-Amino-3,4-dicarboxy-benzene

Work with 4-Aminophthalic 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

4,4'-Diamino-[1,1'-biphenyl]-2,2'-dicarboxylic acid17557-76-575 % similar 4-Aminosalicylic acid65-49-670 % similar 5-Aminosalicylic acid89-57-670 % similar 4-Amino-2-chlorobenzoic acid2457-76-368 % similar 4-Amino-2-methylbenzoic acid2486-75-168 % similar 5-Amino-2-bromobenzoic acid2840-02-068 % similar 5-Amino-2-methylbenzoic acid2840-04-268 % similar 4-Amino-2-fluorobenzoic acid446-31-168 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Aminoterephthalic acid10312-55-7 (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

Elsewhere

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