Delafloxacin meglumine

C₂₅H₂₉ClF₃N₅O₉CAS 352458-37-8635.98 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid Primary amine Secondary amine Tertiary amine

Properties

Molecular formula: C₂₅H₂₉ClF₃N₅O₉
Molar mass: 635.98 g/mol
Exact mass: 635.1606 Da
logP: -1.44Crippen estimate
Polar surface area: 234.9 Å²
H-bond donors / acceptors: 9 / 12
Rotatable bonds: 9
Stereocentres: S, R, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

352458-37-8

SMILES

CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O

InChIKey

AHJGUEMIZPMAMR-WZTVWXICSA-N

InChI

InChI=1S/C18H12ClF3N4O4.C7H17NO5/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

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Names and synonyms

1 names

Abt-492 meglumine

Work with Delafloxacin meglumine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Meglumine6284-40-8Free base Meglumine diatrizoate131-49-7Salt Flunixin meglumine42461-84-7Salt Magnevist86050-77-3Salt Gadoterate meglumine92943-93-6Salt Fosaprepitant dimeglumine265121-04-8Salt

Similar compounds

Delafloxacin189279-58-154 % similar Clinafloxacin105956-97-644 % similar Besifloxacin hydrochloride405165-61-943 % similar Sitafloxacin127254-12-039 % similar Sitafloxacin163253-35-839 % similar Lomefloxacin hydrochloride98079-52-838 % similar Lomefloxacin98079-51-738 % similar Nadifloxacin124858-35-137 % similar

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

Elsewhere

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