chempirical

2-Aminoterephthalic acid

C8H7NO4CAS 10312-55-7181.15 g/mol

Open in Covalent MOL file
OHONH2OOH
Carboxylic acidPrimary 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 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

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)

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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 3-Amino-4-chlorobenzoic acid2840-28-071 % similar Trimellitic acid528-44-968 % similar 3-Amino-4-hydroxybenzoic acid1571-72-868 % similar 3-Amino-4-fluorobenzoic acid2365-85-766 % similar 3-Amino-4-methylbenzoic acid2458-12-066 % similar 3-Amino-4-bromobenzoic acid2840-29-166 % similar 2-Amino-4-bromobenzoic acid20776-50-563 % 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-Methyl 2,5-pyridinedicarboxylate17874-79-2 3-Nitrophenylacetic acid1877-73-2 2-Methyl-3-nitrobenzoic acid1975-50-4

Elsewhere

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