2,5-Diaminoterephthalic acid

C8H8N2O4CAS 945-30-2196.16 g/mol

Open in Covalent MOL file
H2NOOHNH2OOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H8N2O4
Molar mass
196.16 g/mol
Exact mass
196.0484 Da
logP
0.25Crippen estimate
Polar surface area
126.6 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 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
945-30-2
SMILES
C1=C(C(=CC(=C1N)C(=O)O)N)C(=O)O
InChIKey
WIOZZYWDYUOMAY-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,9-10H2,(H,11,12)(H,13,14)

Weigh it out

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

Work with 2,5-Diaminoterephthalic 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

2-Amino-4,5-dichlorobenzoic acid20776-61-869 % similar 2-Amino-4,5-difluorobenzoic acid83506-93-869 % similar 2-Amino-4,5-dimethoxybenzoic acid5653-40-767 % similar 3-Amino-2-naphthoic acid5959-52-467 % similar 3,3'-Diamino-[1,1'-biphenyl]-4,4'-dicarboxylic acid1799740-97-865 % similar 5-Hydroxyanthranilic acid394-31-064 % similar 2-Aminoterephthalic acid10312-55-763 % similar 2-Amino-5-methylbenzoic acid2941-78-862 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-3-nitrobenzamide10397-58-7 Methyl 2-amino-5-nitrobenzoate3816-62-4 Methyl 4-amino-3-nitrobenzoate3987-92-6 4-(Methylamino)-3-nitrobenzoic acid41263-74-5 Methyl 3-nitroanthranilate57113-91-4

Elsewhere

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