CAS 732291-88-2|1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid|1-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carbox...

General Information

Structure

Molecular Formula

C₉H₁₂N₂O₅S

Molecular Mass

260.26698

Exact Mass

260.04669249

Charge

InChI

InChI=1S/C9H12N2O5S/c12-8-2-1-7(9(13)14)10-11(8)6-3-4-17(15,16)5-6/h6H,1-5H2,(H,13,14)

InChIKey

MFBQOHXMMCTIFD-UHFFFAOYSA-N

Canonic Smiles

O=C1CCC(=NN1C1CCS(=O)(=O)C1)C(=O)O

Isomeric Smiles

N1=C(C(=O)O)CCC(=O)N1C1CS(=O)(=O)CC1

Calculated Properties

JChem

Acid pKa

2.5822542

H Acceptors

H Donor

LogD (pH = 5.5)

-4.282222

LogD (pH = 7.4)

-4.9666147

Log P

-1.4589458

Molar Refractivity

56.61

Polarizability

22.750216

Polar Surface Area

104.11

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid 1-(1,1-dioxo-1λ⁶-thiolan-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Synonyms

1-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-6-oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic a1-(1,1-Dioxidetetrahydrothien-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid1-(1,1-dioxidotetrahydro-3-thienyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid1-(1,1-dioxidotetrahydrothien-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

IUPAC Traditional name

1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid 1-(1,1-dioxo-1λ⁶-thiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties