2-Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, sodium salt (1:1), (2R)-

C₁₅H₁₈ClNaO₄CAS 828934-41-4320.74 g/mol

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Aryl halide Carboxylic acid Epoxide Ether

Properties

Molecular formula: C₁₅H₁₈ClNaO₄
Molar mass: 320.74 g/mol
Exact mass: 320.0791 Da
logP: 3.14Crippen estimate
Polar surface area: 59.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 9
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

828934-41-4

SMILES

[O-]C(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1.[Na+]

InChIKey

ZUMIFLJZQDMWAU-XFULWGLBSA-N

InChI

InChI=1S/C15H19ClO4.Na/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;/h5-8H,1-4,9-11H2,(H,17,18);/t15-;/m1./s1

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Names and synonyms

1 names

Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, sodium salt, (2R)-

Work with 2-Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, sodium salt (1:1), (2R)-

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

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

Elsewhere

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