[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate

HCID 3901243

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Basic information

CAS: 852863-66-2
Standard SMILES: O=C(COC(=O)c1ccccn1)Nc1ccc2c(c1)OCCO2
InChIKey: KNGGJBFLHNLRLX-UHFFFAOYSA-N
Molecular formula: C16H14N2O5
Average molar mass: 314.29 g/mol
Monoisotopic mass: 314.09027155

Names & identifiers

Preferred name: [2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate
IUPAC: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylate

Names & synonyms

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] pyridine-2-carboxylateMLS002251418CHEMBL1706918DTXSID801331478HMS3054J08AKOS033699080852863-66-2SMR001313818Z196722812-[(2,3-Dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl pyridine-2-carboxylate

Database identifiers

CAS: 852863-66-2
PubChem CID: 3901243
DTXSID: DTXSID801331478
ChEMBL: CHEMBL1706918

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 86.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 431

Experimental & physicochemical properties

Solubility44.4 [ug/mL] (The mean of the results at pH 7.4)

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Compound notes

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