2-[2-(Cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

HCID 2403045

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Basic information

CAS: 721887-05-4
Standard SMILES: O=C(CSc1ncccc1C(=O)O)NC1CCCCCCC1
InChIKey: CQPPPECEHQPLBJ-UHFFFAOYSA-N
Molecular formula: C16H22N2O3S
Average molar mass: 322.4 g/mol
Monoisotopic mass: 322.13511374

Names & identifiers

Preferred name: 2-[2-(Cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
IUPAC: 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

Names & synonyms

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acidMLS000776259CHEMBL1721138DTXSID801331230HMS2752J22AKOS034448682721887-05-4SMR000371259SR-01000037093SR-01000037093-1Z559503842-{[2-(Cyclooctylamino)-2-oxoethyl]sulfanyl}pyridine-3-carboxylic acid

Database identifiers

CAS: 721887-05-4
PubChem CID: 2403045
DTXSID: DTXSID801331230
ChEMBL: CHEMBL1721138

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 105 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 370

Experimental & physicochemical properties

Solubility47.3 [ug/mL] (The mean of the results at pH 7.4)

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