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C₁₅H₁₃BrNNaO₄CAS 120638-55-3374.17 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ketone Primary amine

Properties

Molecular formula: C₁₅H₁₃BrNNaO₄
Molar mass: 374.17 g/mol
Exact mass: 372.9926 Da
logP: 1.68Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Identifiers

CAS number

120638-55-3

SMILES

Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.O.[Na+]

InChIKey

MMNRQFFNCWNLBZ-UHFFFAOYSA-N

InChI

InChI=1S/C15H12BrNO3.Na.H2O/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;/h1-7H,8,17H2,(H,18,19);;1H2

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Names and synonyms

2 names

Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, sodium salt, hydrate (2:2:3)
Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt, hydrate (2:3)

Work with Yellox

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

Bromfenac sodium91714-93-193 % similar Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)61618-27-780 % similar Nepafenac78281-72-847 % similar 2-Amino-4'-bromobenzophenone1140-17-644 % similar Sodium α-naphthaleneacetate61-31-443 % similar Tolmetin sodium dihydrate64490-92-239 % similar Diclofenac sodium15307-79-638 % similar 4,4′-Dibromobenzophenone3988-03-236 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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